1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide

C17H24N6O2 — CID 97467807

IUPAC1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide
SMILESCCCN1CCCn2c(nc(CNC(=O)c3nccn3C)cc2=O)C1
InChIInChI=1S/C17H24N6O2/c1-3-6-22-7-4-8-23-14(12-22)20-13(10-15(23)24)11-19-17(25)16-18-5-9-21(16)2/h5,9-10H,3-4,6-8,11-12H2,1-2H3,(H,19,25)
InChIKeyZWSHDOYDVNRBOD-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.52
Rot. Bonds5

About 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide

1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide (PubChem CID 97467807) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide
PubChem CID97467807
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide
SMILESCCCN1CCCn2c(nc(CNC(=O)c3nccn3C)cc2=O)C1
InChIInChI=1S/C17H24N6O2/c1-3-6-22-7-4-8-23-14(12-22)20-13(10-15(23)24)11-19-17(25)16-18-5-9-21(16)2/h5,9-10H,3-4,6-8,11-12H2,1-2H3,(H,19,25)
InChIKeyZWSHDOYDVNRBOD-UHFFFAOYSA-N
XLogP0.52
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide (CID 97467807) is 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide is CCCN1CCCn2c(nc(CNC(=O)c3nccn3C)cc2=O)C1.
What is the InChIKey of 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide?
The InChIKey is ZWSHDOYDVNRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-3-6-22-7-4-8-23-14(12-22)20-13(10-15(23)24)11-19-17(25)16-18-5-9-21(16)2/h5,9-10H,3-4,6-8,11-12H2,1-2H3,(H,19,25).
What are the key properties of 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide?
1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]imidazole-2-carboxamide is sourced from PubChem (CID 97467807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).