2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one

C12H19N3O — CID 84686967

IUPAC2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(C2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-2-9-8-14-11(15-12(9)16)10-4-3-6-13-7-5-10/h8,10,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyAIGGNLZSCLQHAH-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.19
Rot. Bonds2

About 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one

2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 84686967) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID84686967
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1cnc(C2CCCNCC2)[nH]c1=O
InChIInChI=1S/C12H19N3O/c1-2-9-8-14-11(15-12(9)16)10-4-3-6-13-7-5-10/h8,10,13H,2-7H2,1H3,(H,14,15,16)
InChIKeyAIGGNLZSCLQHAH-UHFFFAOYSA-N
XLogP1.19
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-5-ethyl-1H-pyrimidin-6-one
CID 84656987
5-(aminomethyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 82502898
2-(azepan-4-yl)-1H-pyrimidin-6-one
CID 84664930
5-ethyl-6-piperidin-4-yl-1H-pyrimidin-2-one
CID 82395604
4-(5-methyl-1H-imidazol-2-yl)piperidine
CID 22096510
5-methyl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84656984
2-(4,4-dimethylcyclohexyl)-5-(hydroxymethyl)-1H-pyrimidin-6-one
CID 114204892
5-(2-methylpropyl)-2-pyrrolidin-2-yl-1H-pyrimidin-6-one
CID 84686950
4-[5-(2-fluoropropan-2-yl)-1H-imidazol-2-yl]piperidine
CID 84781853
2-cyclopentyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 63612445
2-(4-ethylcyclohexyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 65390526
2-cyclobutyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrimidin-6-one
CID 165466315

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one (CID 84686967) is 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one is CCc1cnc(C2CCCNCC2)[nH]c1=O.
What is the InChIKey of 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is AIGGNLZSCLQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-9-8-14-11(15-12(9)16)10-4-3-6-13-7-5-10/h8,10,13H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one?
2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 84686967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).