N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine

C18H23N3O2S — CID 46238878

IUPACN-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C18H23N3O2S/c1-13-3-7-16(8-4-13)21-18-19-11-15(12-20-18)14-5-9-17(10-6-14)24(2,22)23/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyFACCJMVPLCOCHQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.54
Rot. Bonds4

About N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine

N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 46238878) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
PubChem CID46238878
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
SMILESCC1CCC(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1
InChIInChI=1S/C18H23N3O2S/c1-13-3-7-16(8-4-13)21-18-19-11-15(12-20-18)14-5-9-17(10-6-14)24(2,22)23/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyFACCJMVPLCOCHQ-UHFFFAOYSA-N
XLogP3.54
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine (CID 46238878) is N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine is CC1CCC(Nc2ncc(-c3ccc(S(C)(=O)=O)cc3)cn2)CC1.
What is the InChIKey of N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is FACCJMVPLCOCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-3-7-16(8-4-13)21-18-19-11-15(12-20-18)14-5-9-17(10-6-14)24(2,22)23/h5-6,9-13,16H,3-4,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine?
N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 345.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 46238878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).