4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

C20H18N6O2S — CID 59588103

IUPAC4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)cc2)n1
InChIInChI=1S/C20H18N6O2S/c1-14-22-13-26(25-14)17-7-5-16(6-8-17)23-20-21-12-11-19(24-20)15-3-9-18(10-4-15)29(2,27)28/h3-13H,1-2H3,(H,21,23,24)
InChIKeyHUPWYFDZPFZIMV-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.18
Rot. Bonds5

About 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine

4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 59588103) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
PubChem CID59588103
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)cc2)n1
InChIInChI=1S/C20H18N6O2S/c1-14-22-13-26(25-14)17-7-5-16(6-8-17)23-20-21-12-11-19(24-20)15-3-9-18(10-4-15)29(2,27)28/h3-13H,1-2H3,(H,21,23,24)
InChIKeyHUPWYFDZPFZIMV-UHFFFAOYSA-N
XLogP3.18
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-methylsulfonylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588069
5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 25221257
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 140616039
4-(4-methylsulfonyl-3-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074645
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614
4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117074646
3-(cyclohexylamino)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588243
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
4-(dimethylamino)-3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588212
4-[3-(dimethylamino)-4-fluoro-5-phenoxyphenyl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 117075236
4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine (CID 59588103) is 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(S(C)(=O)=O)cc4)n3)cc2)n1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is HUPWYFDZPFZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-14-22-13-26(25-14)17-7-5-16(6-8-17)23-20-21-12-11-19(24-20)15-3-9-18(10-4-15)29(2,27)28/h3-13H,1-2H3,(H,21,23,24).
What are the key properties of 4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine?
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 406.47 g/mol, XLogP of 3.18, 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-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59588103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).