2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine

C13H17N3S — CID 149399886

IUPAC2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine
SMILESCc1c(C#CN)ncnc1SC1CCCCC1
InChIInChI=1S/C13H17N3S/c1-10-12(7-8-14)15-9-16-13(10)17-11-5-3-2-4-6-11/h9,11H,2-6,14H2,1H3
InChIKeyYPEKMVICIGRPMM-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.48
Rot. Bonds2

About 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine

2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine (PubChem CID 149399886) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine.

Molecular Properties

Compound Name2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine
PubChem CID149399886
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine
SMILESCc1c(C#CN)ncnc1SC1CCCCC1
InChIInChI=1S/C13H17N3S/c1-10-12(7-8-14)15-9-16-13(10)17-11-5-3-2-4-6-11/h9,11H,2-6,14H2,1H3
InChIKeyYPEKMVICIGRPMM-UHFFFAOYSA-N
XLogP2.48
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-cyclopentylsulfanyl-N-ethyl-5-methylpyrimidin-4-amine
CID 80889416
4-cyclohexylsulfanyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
CID 110430245
1-(6-cyclohexylsulfanyl-5-methyl-3-pyridinyl)ethanamine
CID 102545029
4-cyclopentylsulfanylquinazoline
CID 7160394
6-cyclohexylsulfanylpyrimidin-4-amine
CID 80885379
5-bromo-4-cyclopentylsulfanylpyrimidine
CID 66319175
4-cyclohexylsulfanyl-6-fluoroquinazoline
CID 129024661
6-cyclopentylsulfanyl-N,5-dipropylpyrimidin-4-amine
CID 80889758
(6-cyclopentylsulfanyl-2,5-dimethylpyrimidin-4-yl)hydrazine
CID 80929974
3-cyclohexylsulfanyl-1-methylpyrazol-4-amine
CID 103079571
4-cyclopentylsulfanyl-6-fluoroquinazoline
CID 129024670
5-chloro-4-cyclohexylsulfanylpyrimidin-2-amine
CID 80885744

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine?
The IUPAC name of 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine (CID 149399886) is 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine.
What is the SMILES notation for 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine?
The canonical SMILES for 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine is Cc1c(C#CN)ncnc1SC1CCCCC1.
What is the InChIKey of 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine?
The InChIKey is YPEKMVICIGRPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-12(7-8-14)15-9-16-13(10)17-11-5-3-2-4-6-11/h9,11H,2-6,14H2,1H3.
What are the key properties of 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine?
2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine has a molecular weight of 247.37 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohexylsulfanyl-5-methylpyrimidin-4-yl)ethynamine is sourced from PubChem (CID 149399886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).