2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C16H17N7S — CID 899174

IUPAC2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)c1
InChIInChI=1S/C16H17N7S/c1-10-4-3-5-12(8-10)20-15-22-13(21-14(17)23-15)9-24-16-18-7-6-11(2)19-16/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23)
InChIKeyAYJVDGUGUZMEES-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.90
Rot. Bonds5

About 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 899174) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID899174
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)c1
InChIInChI=1S/C16H17N7S/c1-10-4-3-5-12(8-10)20-15-22-13(21-14(17)23-15)9-24-16-18-7-6-11(2)19-16/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23)
InChIKeyAYJVDGUGUZMEES-UHFFFAOYSA-N
XLogP2.90
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 899174) is 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AYJVDGUGUZMEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7S/c1-10-4-3-5-12(8-10)20-15-22-13(21-14(17)23-15)9-24-16-18-7-6-11(2)19-16/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23).
What are the key properties of 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 339.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 899174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).