2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H22N6O2 — CID 97382262

IUPAC2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=C(N1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1
InChIInChI=1S/C17H22N6O2/c24-16-10-14(11-20-9-4-18-13-20)19-15-12-22(7-3-8-23(15)16)17(25)21-5-1-2-6-21/h4,9-10,13H,1-3,5-8,11-12H2
InChIKeyZCGLKSOOCIBIAG-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.91
Rot. Bonds2

About 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382262) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382262
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=C(N1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1
InChIInChI=1S/C17H22N6O2/c24-16-10-14(11-20-9-4-18-13-20)19-15-12-22(7-3-8-23(15)16)17(25)21-5-1-2-6-21/h4,9-10,13H,1-3,5-8,11-12H2
InChIKeyZCGLKSOOCIBIAG-UHFFFAOYSA-N
XLogP0.91
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382262) is 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=C(N1CCCC1)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is ZCGLKSOOCIBIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c24-16-10-14(11-20-9-4-18-13-20)19-15-12-22(7-3-8-23(15)16)17(25)21-5-1-2-6-21/h4,9-10,13H,1-3,5-8,11-12H2.
What are the key properties of 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 342.40 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-9-(pyrrolidine-1-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).