2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

C16H25N3O3S — CID 135549166

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCCCCC2)nc(O)cc1=O
InChIInChI=1S/C16H25N3O3S/c1-12(2)10-19-14(21)9-13(20)17-16(19)23-11-15(22)18-7-5-3-4-6-8-18/h9,12,20H,3-8,10-11H2,1-2H3
InChIKeyINBCWKJMNNXDJU-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.10
Rot. Bonds5

About 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (PubChem CID 135549166) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
PubChem CID135549166
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CCCCCC2)nc(O)cc1=O
InChIInChI=1S/C16H25N3O3S/c1-12(2)10-19-14(21)9-13(20)17-16(19)23-11-15(22)18-7-5-3-4-6-8-18/h9,12,20H,3-8,10-11H2,1-2H3
InChIKeyINBCWKJMNNXDJU-UHFFFAOYSA-N
XLogP2.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dicyclohexyl-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135891108
6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
CID 135541177
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
6-methyl-3-(2-methylpropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 51364065
2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135535514
N-[(4-chlorophenyl)methyl]-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135893035
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7691733
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
ethyl 1-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 60542658
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one (CID 135549166) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is CC(C)Cn1c(SCC(=O)N2CCCCCC2)nc(O)cc1=O.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
The InChIKey is INBCWKJMNNXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12(2)10-19-14(21)9-13(20)17-16(19)23-11-15(22)18-7-5-3-4-6-8-18/h9,12,20H,3-8,10-11H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one has a molecular weight of 339.46 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-hydroxy-3-(2-methylpropyl)pyrimidin-4-one is sourced from PubChem (CID 135549166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).