2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C15H15N7S — CID 900602

IUPAC2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1
InChIInChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)
InChIKeySZOPRAYQMXOLOM-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.59
Rot. Bonds5

About 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 900602) has the molecular formula C15H15N7S and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID900602
Molecular FormulaC15H15N7S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1
InChIInChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22)
InChIKeySZOPRAYQMXOLOM-UHFFFAOYSA-N
XLogP2.59
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 900602) is 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CSc3ncccn3)n2)cc1.
What is the InChIKey of 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SZOPRAYQMXOLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7S/c1-10-3-5-11(6-4-10)19-14-21-12(20-13(16)22-14)9-23-15-17-7-2-8-18-15/h2-8H,9H2,1H3,(H3,16,19,20,21,22).
What are the key properties of 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 325.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).