2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide

C18H24N6O3 — CID 135954152

IUPAC2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCCCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C18H24N6O3/c1-11-10-14(20-16(26)17(27)23-8-6-4-5-7-9-23)24(22-11)18-19-13(3)12(2)15(25)21-18/h10H,4-9H2,1-3H3,(H,20,26)(H,19,21,25)
InChIKeyOKCAHJVERRGCII-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.22
Rot. Bonds2

About 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide

2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide (PubChem CID 135954152) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
PubChem CID135954152
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Name2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide
SMILESCc1cc(NC(=O)C(=O)N2CCCCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1
InChIInChI=1S/C18H24N6O3/c1-11-10-14(20-16(26)17(27)23-8-6-4-5-7-9-23)24(22-11)18-19-13(3)12(2)15(25)21-18/h10H,4-9H2,1-3H3,(H,20,26)(H,19,21,25)
InChIKeyOKCAHJVERRGCII-UHFFFAOYSA-N
XLogP1.22
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide (CID 135954152) is 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide is Cc1cc(NC(=O)C(=O)N2CCCCCC2)n(-c2nc(C)c(C)c(=O)[nH]2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
The InChIKey is OKCAHJVERRGCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-11-10-14(20-16(26)17(27)23-8-6-4-5-7-9-23)24(22-11)18-19-13(3)12(2)15(25)21-18/h10H,4-9H2,1-3H3,(H,20,26)(H,19,21,25).
What are the key properties of 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide?
2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide has a molecular weight of 372.43 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 135954152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).