[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol

C13H21N3OS — CID 114237753

IUPAC[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
SMILESCSC1CCCN(c2nc(C)ncc2CO)CC1
InChIInChI=1S/C13H21N3OS/c1-10-14-8-11(9-17)13(15-10)16-6-3-4-12(18-2)5-7-16/h8,12,17H,3-7,9H2,1-2H3
InChIKeyQWDWWLNKKBLJDA-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.00
Rot. Bonds3

About [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol

[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol (PubChem CID 114237753) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol.

Molecular Properties

Compound Name[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
PubChem CID114237753
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol
SMILESCSC1CCCN(c2nc(C)ncc2CO)CC1
InChIInChI=1S/C13H21N3OS/c1-10-14-8-11(9-17)13(15-10)16-6-3-4-12(18-2)5-7-16/h8,12,17H,3-7,9H2,1-2H3
InChIKeyQWDWWLNKKBLJDA-UHFFFAOYSA-N
XLogP2.00
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[2-methyl-4-(4-methylsulfanylpiperidin-1-yl)pyrimidin-5-yl]methanamine
CID 114238187
1-(5-ethyl-2-methylpyrimidin-4-yl)-4-methylazepane
CID 135092676
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpyrimidin-5-yl]methanol
CID 114215021
[4-(azepan-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905065
6-methyl-2-(4-methylsulfanylazepan-1-yl)pyridine-3-carbonitrile
CID 114237200
3-(4-methylsulfanylazepan-1-yl)pyrazine-2-carbothioamide
CID 114237305
5-bromo-2-(4-methylsulfanylazepan-1-yl)pyridin-3-amine
CID 114236680
3-(2-methyl-4-pyrrolidin-1-ylpyrimidin-5-yl)propan-1-amine
CID 83889648
5-ethyl-2-methyl-4-[4-[(1R)-1-pyrrolidin-1-ylethyl]piperidin-1-yl]pyrimidine
CID 95135800
[4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrimidin-5-yl]methanol
CID 28905055
6-(4-methylsulfanylazepan-1-yl)pyridine-3-carboxylic acid
CID 114237506
N-[(2-methyl-4-pyrrolidin-1-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 114215762

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol?
The IUPAC name of [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol (CID 114237753) is [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol.
What is the SMILES notation for [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol?
The canonical SMILES for [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol is CSC1CCCN(c2nc(C)ncc2CO)CC1.
What is the InChIKey of [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol?
The InChIKey is QWDWWLNKKBLJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10-14-8-11(9-17)13(15-10)16-6-3-4-12(18-2)5-7-16/h8,12,17H,3-7,9H2,1-2H3.
What are the key properties of [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol?
[2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol has a molecular weight of 267.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylsulfanylazepan-1-yl)pyrimidin-5-yl]methanol is sourced from PubChem (CID 114237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).