[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine

C13H21N3S — CID 55053720

IUPAC[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine
SMILESCc1ccnc(SC2CC(C)CCC2CN)n1
InChIInChI=1S/C13H21N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7-8,14H2,1-2H3
InChIKeyFRPDEFPOPGDZLJ-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.64
Rot. Bonds3

About [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine

[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine (PubChem CID 55053720) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine
PubChem CID55053720
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine
SMILESCc1ccnc(SC2CC(C)CCC2CN)n1
InChIInChI=1S/C13H21N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7-8,14H2,1-2H3
InChIKeyFRPDEFPOPGDZLJ-UHFFFAOYSA-N
XLogP2.64
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine?
The IUPAC name of [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine (CID 55053720) is [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine.
What is the SMILES notation for [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine?
The canonical SMILES for [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine is Cc1ccnc(SC2CC(C)CCC2CN)n1.
What is the InChIKey of [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine?
The InChIKey is FRPDEFPOPGDZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9-3-4-11(8-14)12(7-9)17-13-15-6-5-10(2)16-13/h5-6,9,11-12H,3-4,7-8,14H2,1-2H3.
What are the key properties of [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine?
[4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine has a molecular weight of 251.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(4-methylpyrimidin-2-yl)sulfanylcyclohexyl]methanamine is sourced from PubChem (CID 55053720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).