2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine

C12H17ClN2S — CID 79073826

IUPAC2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine
SMILESCc1cnc(Cl)nc1SC1CCCC(C)C1
InChIInChI=1S/C12H17ClN2S/c1-8-4-3-5-10(6-8)16-11-9(2)7-14-12(13)15-11/h7-8,10H,3-6H2,1-2H3
InChIKeyJCAMYMHFQMCARY-UHFFFAOYSA-N
MW256.80 g/mol
LogP4.11
Rot. Bonds2

About 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine

2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine (PubChem CID 79073826) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine
PubChem CID79073826
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine
SMILESCc1cnc(Cl)nc1SC1CCCC(C)C1
InChIInChI=1S/C12H17ClN2S/c1-8-4-3-5-10(6-8)16-11-9(2)7-14-12(13)15-11/h7-8,10H,3-6H2,1-2H3
InChIKeyJCAMYMHFQMCARY-UHFFFAOYSA-N
XLogP4.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine?
The IUPAC name of 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine (CID 79073826) is 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine.
What is the SMILES notation for 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine?
The canonical SMILES for 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine is Cc1cnc(Cl)nc1SC1CCCC(C)C1.
What is the InChIKey of 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine?
The InChIKey is JCAMYMHFQMCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8-4-3-5-10(6-8)16-11-9(2)7-14-12(13)15-11/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine?
2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine has a molecular weight of 256.80 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-(3-methylcyclohexyl)sulfanylpyrimidine is sourced from PubChem (CID 79073826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).