9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one

C17H26N4O — CID 97382241

IUPAC9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCN(CC1CC1)C2
InChIInChI=1S/C17H26N4O/c22-17-10-15(12-19-6-1-2-7-19)18-16-13-20(11-14-4-5-14)8-3-9-21(16)17/h10,14H,1-9,11-13H2
InChIKeyHSCAFKLZUMSFEV-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.45
Rot. Bonds4

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

9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (PubChem CID 97382241) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
PubChem CID97382241
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
SMILESO=c1cc(CN2CCCC2)nc2n1CCCN(CC1CC1)C2
InChIInChI=1S/C17H26N4O/c22-17-10-15(12-19-6-1-2-7-19)18-16-13-20(11-14-4-5-14)8-3-9-21(16)17/h10,14H,1-9,11-13H2
InChIKeyHSCAFKLZUMSFEV-UHFFFAOYSA-N
XLogP1.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-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 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The IUPAC name of 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one (CID 97382241) is 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one.
What is the SMILES notation for 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The canonical SMILES for 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is O=c1cc(CN2CCCC2)nc2n1CCCN(CC1CC1)C2.
What is the InChIKey of 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
The InChIKey is HSCAFKLZUMSFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c22-17-10-15(12-19-6-1-2-7-19)18-16-13-20(11-14-4-5-14)8-3-9-21(16)17/h10,14H,1-9,11-13H2.
What are the key properties of 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one?
9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one has a molecular weight of 302.42 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one is sourced from PubChem (CID 97382241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).