6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine

C11H17N7 — CID 80856846

IUPAC6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1cc(-n2nc(C)nc2C)nc(N)n1
InChIInChI=1S/C11H17N7/c1-4-5-13-9-6-10(16-11(12)15-9)18-8(3)14-7(2)17-18/h6H,4-5H2,1-3H3,(H3,12,13,15,16)
InChIKeyUYGMZVCAXKCRRG-UHFFFAOYSA-N
MW247.31 g/mol
LogP1.08
Rot. Bonds4

About 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine

6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine (PubChem CID 80856846) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine
PubChem CID80856846
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1cc(-n2nc(C)nc2C)nc(N)n1
InChIInChI=1S/C11H17N7/c1-4-5-13-9-6-10(16-11(12)15-9)18-8(3)14-7(2)17-18/h6H,4-5H2,1-3H3,(H3,12,13,15,16)
InChIKeyUYGMZVCAXKCRRG-UHFFFAOYSA-N
XLogP1.08
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine (CID 80856846) is 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine is CCCNc1cc(-n2nc(C)nc2C)nc(N)n1.
What is the InChIKey of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is UYGMZVCAXKCRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-4-5-13-9-6-10(16-11(12)15-9)18-8(3)14-7(2)17-18/h6H,4-5H2,1-3H3,(H3,12,13,15,16).
What are the key properties of 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine?
6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 247.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1,2,4-triazol-1-yl)-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80856846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).