4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

C17H15ClN4O2S — CID 70702151

IUPAC4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H15ClN4O2S/c1-25(23,24)13-8-6-12(7-9-13)20-17-19-11-10-16(22-17)21-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyISYIJSJVYFOFPY-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.02
Rot. Bonds5

About 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 70702151) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID70702151
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C17H15ClN4O2S/c1-25(23,24)13-8-6-12(7-9-13)20-17-19-11-10-16(22-17)21-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyISYIJSJVYFOFPY-UHFFFAOYSA-N
XLogP4.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 70702151) is 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ISYIJSJVYFOFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-25(23,24)13-8-6-12(7-9-13)20-17-19-11-10-16(22-17)21-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22).
What are the key properties of 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 374.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-chlorophenyl)-2-N-(4-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 70702151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).