[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol

C12H19N3OS — CID 28905065

IUPAC[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
SMILESCSc1ncc(CO)c(N2CCCCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-17-12-13-8-10(9-16)11(14-12)15-6-4-2-3-5-7-15/h8,16H,2-7,9H2,1H3
InChIKeyVVQWEJUVXTYKOV-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.07
Rot. Bonds3

About [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol

[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol (PubChem CID 28905065) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
PubChem CID28905065
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
SMILESCSc1ncc(CO)c(N2CCCCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-17-12-13-8-10(9-16)11(14-12)15-6-4-2-3-5-7-15/h8,16H,2-7,9H2,1H3
InChIKeyVVQWEJUVXTYKOV-UHFFFAOYSA-N
XLogP2.07
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905055
[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
CID 114237753
[1-(azepan-1-yl)isoquinolin-4-yl]methanol
CID 106767904
7-chloro-2-methylsulfanyl-5-pyrrolidin-1-ylpyrido[4,3-d]pyrimidine
CID 172607413
1-[2-(azocan-1-yl)-3-pyridinyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 26397264
(4-anilino-2-methylsulfanylpyrimidin-5-yl)methanol
CID 10681947
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrimidin-5-yl]methanol
CID 114215021
CID 173112578
CID 173112578
[6-(azepan-1-yl)-5-methyl-3-pyridinyl]methanol
CID 79884523
3-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]-2-methylcyclohexan-1-ol
CID 138457357
2-methylsulfanyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 12064073
(2R)-1-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]propan-2-ol
CID 59681451

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol?
The IUPAC name of [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol (CID 28905065) is [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol.
What is the SMILES notation for [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol?
The canonical SMILES for [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol is CSc1ncc(CO)c(N2CCCCCC2)n1.
What is the InChIKey of [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol?
The InChIKey is VVQWEJUVXTYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-12-13-8-10(9-16)11(14-12)15-6-4-2-3-5-7-15/h8,16H,2-7,9H2,1H3.
What are the key properties of [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol?
[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol has a molecular weight of 253.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol is sourced from PubChem (CID 28905065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).