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

C16H20N6O3 — CID 155900431

IUPACN-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1
InChIInChI=1S/C16H20N6O3/c1-11(23)21-4-3-5-22-14(10-21)19-13(6-15(22)24)8-17-16(25)12-7-18-20(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,25)
InChIKeyXQTUMOJDOWOSRW-UHFFFAOYSA-N
MW344.38 g/mol
LogP-0.34
Rot. Bonds3

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

N-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 155900431) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is N-[(9-acetyl-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-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID155900431
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC NameN-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCC(=O)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1
InChIInChI=1S/C16H20N6O3/c1-11(23)21-4-3-5-22-14(10-21)19-13(6-15(22)24)8-17-16(25)12-7-18-20(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,25)
InChIKeyXQTUMOJDOWOSRW-UHFFFAOYSA-N
XLogP-0.34
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(9-acetyl-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
2-[[1-(4-Methylpyrazol-1-yl)propan-2-ylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 53601271
3-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 71878621
1-ethyl-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
CID 136555214
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

Frequently Asked Questions

What is the IUPAC name of N-[(9-acetyl-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-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide (CID 155900431) is N-[(9-acetyl-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-acetyl-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-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide is CC(=O)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1.
What is the InChIKey of N-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XQTUMOJDOWOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-11(23)21-4-3-5-22-14(10-21)19-13(6-15(22)24)8-17-16(25)12-7-18-20(2)9-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,25).
What are the key properties of N-[(9-acetyl-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]-1-methylpyrazole-4-carboxamide?
N-[(9-acetyl-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 344.38 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9-acetyl-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 155900431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).