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

C16H17N7OS — CID 1090234

IUPAC2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1
InChIInChI=1S/C16H17N7OS/c1-10-7-8-18-16(19-10)25-9-13-21-14(17)23-15(22-13)20-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23)
InChIKeyMDKSDVPAUWACQY-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.60
Rot. Bonds6

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

2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1090234) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID1090234
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1
InChIInChI=1S/C16H17N7OS/c1-10-7-8-18-16(19-10)25-9-13-21-14(17)23-15(22-13)20-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23)
InChIKeyMDKSDVPAUWACQY-UHFFFAOYSA-N
XLogP2.60
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 1090234) is 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MDKSDVPAUWACQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-10-7-8-18-16(19-10)25-9-13-21-14(17)23-15(22-13)20-11-3-5-12(24-2)6-4-11/h3-8H,9H2,1-2H3,(H3,17,20,21,22,23).
What are the key properties of 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 355.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).