2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine

C17H16N4O3S — CID 70681041

IUPAC2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(22,23)15-8-6-14(7-9-15)24-13-4-2-12(3-5-13)20-17-19-11-10-16(18)21-17/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyKLZNTLGOLYWNDF-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.00
Rot. Bonds5

About 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine

2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 70681041) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID70681041
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1
InChIInChI=1S/C17H16N4O3S/c1-25(22,23)15-8-6-14(7-9-15)24-13-4-2-12(3-5-13)20-17-19-11-10-16(18)21-17/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyKLZNTLGOLYWNDF-UHFFFAOYSA-N
XLogP3.00
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine (CID 70681041) is 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Oc2ccc(Nc3nccc(N)n3)cc2)cc1.
What is the InChIKey of 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KLZNTLGOLYWNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-25(22,23)15-8-6-14(7-9-15)24-13-4-2-12(3-5-13)20-17-19-11-10-16(18)21-17/h2-11H,1H3,(H3,18,19,20,21).
What are the key properties of 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine?
2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 356.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylsulfonylphenoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 70681041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).