6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine

C12H18ClN3S — CID 80546866

IUPAC6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2(C)CCCCC2)n1
InChIInChI=1S/C12H18ClN3S/c1-12(6-4-3-5-7-12)16-10-8-9(13)14-11(15-10)17-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyWCEZUOWSYMHNSM-UHFFFAOYSA-N
MW271.82 g/mol
LogP3.99
Rot. Bonds3

About 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80546866) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80546866
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(NC2(C)CCCCC2)n1
InChIInChI=1S/C12H18ClN3S/c1-12(6-4-3-5-7-12)16-10-8-9(13)14-11(15-10)17-2/h8H,3-7H2,1-2H3,(H,14,15,16)
InChIKeyWCEZUOWSYMHNSM-UHFFFAOYSA-N
XLogP3.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine (CID 80546866) is 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(NC2(C)CCCCC2)n1.
What is the InChIKey of 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is WCEZUOWSYMHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-12(6-4-3-5-7-12)16-10-8-9(13)14-11(15-10)17-2/h8H,3-7H2,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 271.82 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1-methylcyclohexyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80546866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).