6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine

C16H15N5S — CID 20819948

IUPAC6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1
InChIInChI=1S/C16H15N5S/c1-11-10-15(21-16(17)19-11)20-12-2-4-13(5-3-12)22-14-6-8-18-9-7-14/h2-10H,1H3,(H3,17,19,20,21)
InChIKeyLFXYKQWGMLZWIQ-UHFFFAOYSA-N
MW309.40 g/mol
LogP3.66
Rot. Bonds4

About 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine

6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine (PubChem CID 20819948) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
PubChem CID20819948
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1
InChIInChI=1S/C16H15N5S/c1-11-10-15(21-16(17)19-11)20-12-2-4-13(5-3-12)22-14-6-8-18-9-7-14/h2-10H,1H3,(H3,17,19,20,21)
InChIKeyLFXYKQWGMLZWIQ-UHFFFAOYSA-N
XLogP3.66
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine (CID 20819948) is 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(Sc3ccncc3)cc2)nc(N)n1.
What is the InChIKey of 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LFXYKQWGMLZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S/c1-11-10-15(21-16(17)19-11)20-12-2-4-13(5-3-12)22-14-6-8-18-9-7-14/h2-10H,1H3,(H3,17,19,20,21).
What are the key properties of 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine?
6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 309.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-(4-pyridin-4-ylsulfanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 20819948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).