4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine

C21H22N6S — CID 54672932

IUPAC4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIInChI=1S/C21H22N6S/c1-14-18-10-7-16(13-19(18)25-27(14)3)26(2)20-11-12-22-21(24-20)23-15-5-8-17(28-4)9-6-15/h5-13H,1-4H3,(H,22,23,24)
InChIKeyDISLDMQHUYBNGL-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.91
Rot. Bonds5

About 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine

4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 54672932) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID54672932
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIInChI=1S/C21H22N6S/c1-14-18-10-7-16(13-19(18)25-27(14)3)26(2)20-11-12-22-21(24-20)23-15-5-8-17(28-4)9-6-15/h5-13H,1-4H3,(H,22,23,24)
InChIKeyDISLDMQHUYBNGL-UHFFFAOYSA-N
XLogP4.91
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine (CID 54672932) is 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine is CSc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1.
What is the InChIKey of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DISLDMQHUYBNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-14-18-10-7-16(13-19(18)25-27(14)3)26(2)20-11-12-22-21(24-20)23-15-5-8-17(28-4)9-6-15/h5-13H,1-4H3,(H,22,23,24).
What are the key properties of 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine?
4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 390.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylindazol-6-yl)-4-N-methyl-2-N-(4-methylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54672932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).