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

C14H13N7S — CID 690669

IUPAC2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ncccn2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H13N7S/c15-12-19-11(9-22-14-16-7-4-8-17-14)20-13(21-12)18-10-5-2-1-3-6-10/h1-8H,9H2,(H3,15,18,19,20,21)
InChIKeyRKHUISQPAUABAV-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.28
Rot. Bonds5

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

2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 690669) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID690669
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2ncccn2)nc(Nc2ccccc2)n1
InChIInChI=1S/C14H13N7S/c15-12-19-11(9-22-14-16-7-4-8-17-14)20-13(21-12)18-10-5-2-1-3-6-10/h1-8H,9H2,(H3,15,18,19,20,21)
InChIKeyRKHUISQPAUABAV-UHFFFAOYSA-N
XLogP2.28
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 690669) is 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2ncccn2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RKHUISQPAUABAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c15-12-19-11(9-22-14-16-7-4-8-17-14)20-13(21-12)18-10-5-2-1-3-6-10/h1-8H,9H2,(H3,15,18,19,20,21).
What are the key properties of 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 311.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-phenyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 690669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).