5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

C11H17N7S — CID 72918603

IUPAC5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nc(SCCNc2nc(N)nc(C)c2C)n[nH]1
InChIInChI=1S/C11H17N7S/c1-6-7(2)14-10(12)16-9(6)13-4-5-19-11-15-8(3)17-18-11/h4-5H2,1-3H3,(H,15,17,18)(H3,12,13,14,16)
InChIKeyXYTKGTSLNRAXII-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.31
Rot. Bonds5

About 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 72918603) has the molecular formula C11H17N7S and a molecular weight of 279.37 g/mol. Its IUPAC name is 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
PubChem CID72918603
Molecular FormulaC11H17N7S
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1nc(SCCNc2nc(N)nc(C)c2C)n[nH]1
InChIInChI=1S/C11H17N7S/c1-6-7(2)14-10(12)16-9(6)13-4-5-19-11-15-8(3)17-18-11/h4-5H2,1-3H3,(H,15,17,18)(H3,12,13,14,16)
InChIKeyXYTKGTSLNRAXII-UHFFFAOYSA-N
XLogP1.31
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.31
H-Bond Donors ≤ 53
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 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (CID 72918603) is 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is Cc1nc(SCCNc2nc(N)nc(C)c2C)n[nH]1.
What is the InChIKey of 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is XYTKGTSLNRAXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7S/c1-6-7(2)14-10(12)16-9(6)13-4-5-19-11-15-8(3)17-18-11/h4-5H2,1-3H3,(H,15,17,18)(H3,12,13,14,16).
What are the key properties of 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 279.37 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72918603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).