5-(azepane-1-carbonyl)-1H-pyrimidin-6-one

C11H15N3O2 — CID 110856390

IUPAC5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C11H15N3O2/c15-10-9(7-12-8-13-10)11(16)14-5-3-1-2-4-6-14/h7-8H,1-6H2,(H,12,13,15)
InChIKeyHLQSAFMQZBSGCV-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.79
Rot. Bonds1

About 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one

5-(azepane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 110856390) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID110856390
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C11H15N3O2/c15-10-9(7-12-8-13-10)11(16)14-5-3-1-2-4-6-14/h7-8H,1-6H2,(H,12,13,15)
InChIKeyHLQSAFMQZBSGCV-UHFFFAOYSA-N
XLogP0.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Carbamoyl-4-oxo-4,6,7,8,9,10-hexahydro-pyrimido[1,2-a]azepine
CID 12210260
2-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-3-carboxamide
CID 13066359
5-(piperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 18935581
N-ethyl-1-methyl-6-oxopyrimidine-5-carboxamide
CID 141080908
1-methyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-1-ium-3-carboxamide
CID 20488275
N-[2-(azepan-1-yl)ethyl]-6-oxo-N-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 50976814
5-[(4-aminoazepan-1-yl)carbonyl]-2-methylpyrimidin-4(3H)-one
CID 91766559
N-(2-azepan-1-ylethyl)-N-ethyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 91779967
6-oxo-N-propyl-1H-pyrimidine-5-carboxamide
CID 95916097
N-cyclopentyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 95916098
5-[(4R)-4-aminoazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 100030385
5-[(4S)-4-aminoazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 100030387

Frequently Asked Questions

What is the IUPAC name of 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one (CID 110856390) is 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one is O=C(c1cnc[nH]c1=O)N1CCCCCC1.
What is the InChIKey of 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is HLQSAFMQZBSGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-10-9(7-12-8-13-10)11(16)14-5-3-1-2-4-6-14/h7-8H,1-6H2,(H,12,13,15).
What are the key properties of 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
5-(azepane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 221.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 110856390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).