3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one

C11H16N4OS — CID 42887118

IUPAC3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
SMILESCc1cc(N)nc(SC2CCCCNC2=O)n1
InChIInChI=1S/C11H16N4OS/c1-7-6-9(12)15-11(14-7)17-8-4-2-3-5-13-10(8)16/h6,8H,2-5H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyWVOSWJUMVVZKDW-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.13
Rot. Bonds2

About 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one

3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one (PubChem CID 42887118) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one.

Molecular Properties

Compound Name3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
PubChem CID42887118
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one
SMILESCc1cc(N)nc(SC2CCCCNC2=O)n1
InChIInChI=1S/C11H16N4OS/c1-7-6-9(12)15-11(14-7)17-8-4-2-3-5-13-10(8)16/h6,8H,2-5H2,1H3,(H,13,16)(H2,12,14,15)
InChIKeyWVOSWJUMVVZKDW-UHFFFAOYSA-N
XLogP1.13
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-amino-5-methylphenyl)sulfanylazepan-2-one
CID 79142557
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
2-(4-amino-6-methylpyrimidin-2-yl)sulfanylcycloheptan-1-ol
CID 113288637
4-(4,6-diaminopyrimidin-2-yl)sulfanylazepan-2-one
CID 63887696
3-[(3-amino-4-pyridinyl)sulfanyl]azepan-2-one
CID 43300094
6-methyl-2-(4-methylcyclohexyl)sulfanylpyrimidin-4-amine
CID 115331161
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
CID 51304237
3-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 51319975
3-(2-methylfuran-3-yl)sulfanylazepan-2-one
CID 86799316
3-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylazepan-2-one
CID 42887155
3-(1H-1,2,4-triazol-5-ylsulfanyl)azepan-2-one
CID 43050818
3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylazepan-2-one
CID 17451982

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one?
The IUPAC name of 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one (CID 42887118) is 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one.
What is the SMILES notation for 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one?
The canonical SMILES for 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one is Cc1cc(N)nc(SC2CCCCNC2=O)n1.
What is the InChIKey of 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one?
The InChIKey is WVOSWJUMVVZKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7-6-9(12)15-11(14-7)17-8-4-2-3-5-13-10(8)16/h6,8H,2-5H2,1H3,(H,13,16)(H2,12,14,15).
What are the key properties of 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one?
3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-methylpyrimidin-2-yl)sulfanylazepan-2-one is sourced from PubChem (CID 42887118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).