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

C15H20N6O2 — CID 97390447

IUPAC1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCN1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1
InChIInChI=1S/C15H20N6O2/c1-19-4-3-5-21-13(10-19)18-12(6-14(21)22)8-16-15(23)11-7-17-20(2)9-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,23)
InChIKeyCKLYABRIKPRFSX-UHFFFAOYSA-N
MW316.37 g/mol
LogP-0.26
Rot. Bonds3

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

1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 97390447) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID97390447
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCN1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1
InChIInChI=1S/C15H20N6O2/c1-19-4-3-5-21-13(10-19)18-12(6-14(21)22)8-16-15(23)11-7-17-20(2)9-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,23)
InChIKeyCKLYABRIKPRFSX-UHFFFAOYSA-N
XLogP-0.26
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide (CID 97390447) is 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide is CN1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1.
What is the InChIKey of 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is CKLYABRIKPRFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-19-4-3-5-21-13(10-19)18-12(6-14(21)22)8-16-15(23)11-7-17-20(2)9-11/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,23).
What are the key properties of 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 316.37 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(9-methyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 97390447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).