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

C14H18N6O2 — CID 97390446

IUPAC1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CNCCC3)cn1
InChIInChI=1S/C14H18N6O2/c1-19-9-10(6-17-19)14(22)16-7-11-5-13(21)20-4-2-3-15-8-12(20)18-11/h5-6,9,15H,2-4,7-8H2,1H3,(H,16,22)
InChIKeyUJSNECLIMKCGOC-UHFFFAOYSA-N
MW302.34 g/mol
LogP-0.60
Rot. Bonds3

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

1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 97390446) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID97390446
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2cc(=O)n3c(n2)CNCCC3)cn1
InChIInChI=1S/C14H18N6O2/c1-19-9-10(6-17-19)14(22)16-7-11-5-13(21)20-4-2-3-15-8-12(20)18-11/h5-6,9,15H,2-4,7-8H2,1H3,(H,16,22)
InChIKeyUJSNECLIMKCGOC-UHFFFAOYSA-N
XLogP-0.60
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-2-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137049105
2-[[1-(4-Methylpyrazol-1-yl)propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53601271
7-Chloro-2-[[2-(4-methylpyrazol-1-yl)ethylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56780218
3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 71878621
[(6S)-6-fluoro-6-methyl-1,4-diazepan-1-yl]-(1-propylpyrazol-4-yl)methanone
CID 164631675
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 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) is 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide is Cn1cc(C(=O)NCc2cc(=O)n3c(n2)CNCCC3)cn1.
What is the InChIKey of 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is UJSNECLIMKCGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-19-9-10(6-17-19)14(22)16-7-11-5-13(21)20-4-2-3-15-8-12(20)18-11/h5-6,9,15H,2-4,7-8H2,1H3,(H,16,22).
What are the key properties of 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide?
1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 302.34 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 97390446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).