2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

C13H18N6S — CID 46786245

IUPAC2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(N)nc(CSc2ccccn2)n1
InChIInChI=1S/C13H18N6S/c1-2-3-7-16-13-18-10(17-12(14)19-13)9-20-11-6-4-5-8-15-11/h4-6,8H,2-3,7,9H2,1H3,(H3,14,16,17,18,19)
InChIKeyUGIVETSIMYDMEB-UHFFFAOYSA-N
MW290.40 g/mol
LogP2.35
Rot. Bonds7

About 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine

2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46786245) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID46786245
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCNc1nc(N)nc(CSc2ccccn2)n1
InChIInChI=1S/C13H18N6S/c1-2-3-7-16-13-18-10(17-12(14)19-13)9-20-11-6-4-5-8-15-11/h4-6,8H,2-3,7,9H2,1H3,(H3,14,16,17,18,19)
InChIKeyUGIVETSIMYDMEB-UHFFFAOYSA-N
XLogP2.35
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine (CID 46786245) is 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is CCCCNc1nc(N)nc(CSc2ccccn2)n1.
What is the InChIKey of 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is UGIVETSIMYDMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-2-3-7-16-13-18-10(17-12(14)19-13)9-20-11-6-4-5-8-15-11/h4-6,8H,2-3,7,9H2,1H3,(H3,14,16,17,18,19).
What are the key properties of 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine?
2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 290.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-6-(pyridin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46786245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).