4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine

C19H16N6O2S — CID 59588069

IUPAC4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1
InChIInChI=1S/C19H16N6O2S/c1-28(26,27)17-8-2-14(3-9-17)18-10-11-20-19(23-18)22-15-4-6-16(7-5-15)25-13-12-21-24-25/h2-13H,1H3,(H,20,22,23)
InChIKeyPAVAXGXZYFIDQE-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.87
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine

4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 59588069) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID59588069
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1
InChIInChI=1S/C19H16N6O2S/c1-28(26,27)17-8-2-14(3-9-17)18-10-11-20-19(23-18)22-15-4-6-16(7-5-15)25-13-12-21-24-25/h2-13H,1H3,(H,20,22,23)
InChIKeyPAVAXGXZYFIDQE-UHFFFAOYSA-N
XLogP2.87
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
4-[2-[4-(1-methylimidazol-2-yl)sulfonylanilino]pyrimidin-4-yl]phenol
CID 135427983
4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 59588218
N-[4-[2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 71025276

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine (CID 59588069) is 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(-n4ccnn4)cc3)n2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is PAVAXGXZYFIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-28(26,27)17-8-2-14(3-9-17)18-10-11-20-19(23-18)22-15-4-6-16(7-5-15)25-13-12-21-24-25/h2-13H,1H3,(H,20,22,23).
What are the key properties of 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 392.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59588069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).