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

C18H24N6O2 — CID 97467803

IUPACN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1
InChIInChI=1S/C18H24N6O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26)
InChIKeyCYKCGHGLIKWFMO-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.52
Rot. Bonds5

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

N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 97467803) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID97467803
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1
InChIInChI=1S/C18H24N6O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26)
InChIKeyCYKCGHGLIKWFMO-UHFFFAOYSA-N
XLogP0.52
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

4-methyl-2-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137049105
N-[[9-(3-fluorocyclobutanecarbonyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 129556077
N-[[9-(1-fluorocyclobutanecarbonyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 129556090
N-[[9-(1-fluorocyclopropanecarbonyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 129556108
1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155827580
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155860236
1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
CID 97390446
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
1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
CID 97467802
3-(4-Methyl-1H-pyrazol-1-YL)-N-[1-(1-methyl-6-oxo-1,6-dihydropyridazin-3-YL)pyrrolidin-3-YL]propanamide
CID 124038328
N-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 155900431
2-[(Dimethylamino)methyl]-9-[(1-methylpyrazol-4-yl)methyl]-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97382215

Frequently Asked Questions

What is the IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide (CID 97467803) is N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCc2cc(=O)n3c(n2)CN(CC2CC2)CCC3)cn1.
What is the InChIKey of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is CYKCGHGLIKWFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-22-11-14(8-20-22)18(26)19-9-15-7-17(25)24-6-2-5-23(10-13-3-4-13)12-16(24)21-15/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,19,26).
What are the key properties of N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 356.43 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 N-[[9-(cyclopropylmethyl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97467803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).