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1422069-52-0 | 2-((1H-imidazol-1-yl)methyl)-7,8,9,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4(6H)-one
CAS No: 1422069-52-0 Catalog No: AG01DHHT MDL No:
Product Description
Catalog Number:
AG01DHHT
Chemical Name:
2-((1H-imidazol-1-yl)methyl)-7,8,9,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4(6H)-one
CAS Number:
1422069-52-0
Molecular Formula:
C12H15N5O
Molecular Weight:
245.2804
IUPAC Name:
2-(imidazol-1-ylmethyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-4-one
InChI:
InChI=1S/C12H15N5O/c18-12-6-10(8-16-5-3-14-9-16)15-11-7-13-2-1-4-17(11)12/h3,5-6,9,13H,1-2,4,7-8H2
InChI Key:
RBZACXZDMZFSLY-UHFFFAOYSA-N
SMILES:
O=c1cc(Cn2cncc2)nc2n1CCCNC2
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.128g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.286g/mol
Monoisotopic Mass:
245.128g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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