2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

C14H21N3O2S — CID 135561779

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C
InChIInChI=1S/C14H21N3O2S/c1-10-11(2)15-14(16-13(10)19)20-9-12(18)17-7-5-3-4-6-8-17/h3-9H2,1-2H3,(H,15,16,19)
InChIKeyGJPHXUMHPWFGPM-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 135561779) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID135561779
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C
InChIInChI=1S/C14H21N3O2S/c1-10-11(2)15-14(16-13(10)19)20-9-12(18)17-7-5-3-4-6-8-17/h3-9H2,1-2H3,(H,15,16,19)
InChIKeyGJPHXUMHPWFGPM-UHFFFAOYSA-N
XLogP1.88
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (CID 135561779) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is GJPHXUMHPWFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-11(2)15-14(16-13(10)19)20-9-12(18)17-7-5-3-4-6-8-17/h3-9H2,1-2H3,(H,15,16,19).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 295.41 g/mol, XLogP of 1.88, 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-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135561779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).