6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine

C12H11ClFN3O2S — CID 86597362

IUPAC6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)ncnc1Nc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C12H11ClFN3O2S/c1-7-11(13)15-6-16-12(7)17-10-4-3-8(5-9(10)14)20(2,18)19/h3-6H,1-2H3,(H,15,16,17)
InChIKeyPMOCCCOVLCNKJQ-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.72
Rot. Bonds3

About 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine

6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine (PubChem CID 86597362) has the molecular formula C12H11ClFN3O2S and a molecular weight of 315.76 g/mol. Its IUPAC name is 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
PubChem CID86597362
Molecular FormulaC12H11ClFN3O2S
Molecular Weight315.76 g/mol
Exact Mass315.02
IUPAC Name6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine
SMILESCc1c(Cl)ncnc1Nc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C12H11ClFN3O2S/c1-7-11(13)15-6-16-12(7)17-10-4-3-8(5-9(10)14)20(2,18)19/h3-6H,1-2H3,(H,15,16,17)
InChIKeyPMOCCCOVLCNKJQ-UHFFFAOYSA-N
XLogP2.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine (CID 86597362) is 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine is Cc1c(Cl)ncnc1Nc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
The InChIKey is PMOCCCOVLCNKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2S/c1-7-11(13)15-6-16-12(7)17-10-4-3-8(5-9(10)14)20(2,18)19/h3-6H,1-2H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine?
6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine has a molecular weight of 315.76 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-fluoro-4-methylsulfonylphenyl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 86597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).