2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine

C10H15N7S — CID 113413349

IUPAC2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCCCn2ccnn2)n1
InChIInChI=1S/C10H15N7S/c1-18-10-14-8(11)7-9(15-10)12-3-2-5-17-6-4-13-16-17/h4,6-7H,2-3,5H2,1H3,(H3,11,12,14,15)
InChIKeyCGOPNUHACRWLSS-UHFFFAOYSA-N
MW265.35 g/mol
LogP0.87
Rot. Bonds6

About 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine

2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine (PubChem CID 113413349) has the molecular formula C10H15N7S and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine
PubChem CID113413349
Molecular FormulaC10H15N7S
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC Name2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCCCn2ccnn2)n1
InChIInChI=1S/C10H15N7S/c1-18-10-14-8(11)7-9(15-10)12-3-2-5-17-6-4-13-16-17/h4,6-7H,2-3,5H2,1H3,(H3,11,12,14,15)
InChIKeyCGOPNUHACRWLSS-UHFFFAOYSA-N
XLogP0.87
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine (CID 113413349) is 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine is CSc1nc(N)cc(NCCCn2ccnn2)n1.
What is the InChIKey of 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine?
The InChIKey is CGOPNUHACRWLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S/c1-18-10-14-8(11)7-9(15-10)12-3-2-5-17-6-4-13-16-17/h4,6-7H,2-3,5H2,1H3,(H3,11,12,14,15).
What are the key properties of 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine?
2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine has a molecular weight of 265.35 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 113413349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).