6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine

C13H20ClN3S — CID 80546831

IUPAC6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2CCC(C)(C)CC2)n1
InChIInChI=1S/C13H20ClN3S/c1-13(2)6-4-9(5-7-13)15-11-8-10(14)16-12(17-11)18-3/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyGFAWTFUOISGKBS-UHFFFAOYSA-N
MW285.84 g/mol
LogP4.23
Rot. Bonds3

About 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80546831) has the molecular formula C13H20ClN3S and a molecular weight of 285.84 g/mol. Its IUPAC name is 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80546831
Molecular FormulaC13H20ClN3S
Molecular Weight285.84 g/mol
Exact Mass285.11
IUPAC Name6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2CCC(C)(C)CC2)n1
InChIInChI=1S/C13H20ClN3S/c1-13(2)6-4-9(5-7-13)15-11-8-10(14)16-12(17-11)18-3/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyGFAWTFUOISGKBS-UHFFFAOYSA-N
XLogP4.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine (CID 80546831) is 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NC2CCC(C)(C)CC2)n1.
What is the InChIKey of 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is GFAWTFUOISGKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S/c1-13(2)6-4-9(5-7-13)15-11-8-10(14)16-12(17-11)18-3/h8-9H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 285.84 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4,4-dimethylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80546831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).