6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C27H25N7OS — CID 134485887

IUPAC6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(-c5ccccc5C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C27H25N7OS/c1-16-6-4-5-7-21(16)22-14-19(11-8-17(22)2)29-26-32-25(33-34-26)18-9-12-20(13-10-18)35-24-15-23(28)30-27(31-24)36-3/h4-15H,1-3H3,(H2,28,30,31)(H2,29,32,33,34)
InChIKeyKHPPUONJSLCQOI-UHFFFAOYSA-N
MW495.61 g/mol
LogP6.39
Rot. Bonds7

About 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 134485887) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
PubChem CID134485887
Molecular FormulaC27H25N7OS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC Name6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(-c5ccccc5C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C27H25N7OS/c1-16-6-4-5-7-21(16)22-14-19(11-8-17(22)2)29-26-32-25(33-34-26)18-9-12-20(13-10-18)35-24-15-23(28)30-27(31-24)36-3/h4-15H,1-3H3,(H2,28,30,31)(H2,29,32,33,34)
InChIKeyKHPPUONJSLCQOI-UHFFFAOYSA-N
XLogP6.39
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 134485887) is 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)c(-c5ccccc5C)c4)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is KHPPUONJSLCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c1-16-6-4-5-7-21(16)22-14-19(11-8-17(22)2)29-26-32-25(33-34-26)18-9-12-20(13-10-18)35-24-15-23(28)30-27(31-24)36-3/h4-15H,1-3H3,(H2,28,30,31)(H2,29,32,33,34).
What are the key properties of 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 495.61 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[4-methyl-3-(2-methylphenyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 134485887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).