2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C12H17N3O2S — CID 9144082

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C12H17N3O2S/c16-10-5-6-13-12(14-10)18-9-11(17)15-7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,13,14,16)
InChIKeyCLFHAHYJCDGFIF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.26
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 9144082) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID9144082
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C12H17N3O2S/c16-10-5-6-13-12(14-10)18-9-11(17)15-7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,13,14,16)
InChIKeyCLFHAHYJCDGFIF-UHFFFAOYSA-N
XLogP1.26
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 9144082) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CLFHAHYJCDGFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c16-10-5-6-13-12(14-10)18-9-11(17)15-7-3-1-2-4-8-15/h5-6H,1-4,7-9H2,(H,13,14,16).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 267.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 9144082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).