4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine

C11H17N7 — CID 80957442

IUPAC4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NCc2nncn2C)n1
InChIInChI=1S/C11H17N7/c1-7(2)11-15-8(12)4-9(16-11)13-5-10-17-14-6-18(10)3/h4,6-7H,5H2,1-3H3,(H3,12,13,15,16)
InChIKeyZZEJEAJSWDETNJ-UHFFFAOYSA-N
MW247.31 g/mol
LogP0.92
Rot. Bonds4

About 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine

4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 80957442) has the molecular formula C11H17N7 and a molecular weight of 247.31 g/mol. Its IUPAC name is 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine
PubChem CID80957442
Molecular FormulaC11H17N7
Molecular Weight247.31 g/mol
Exact Mass247.15
IUPAC Name4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)c1nc(N)cc(NCc2nncn2C)n1
InChIInChI=1S/C11H17N7/c1-7(2)11-15-8(12)4-9(16-11)13-5-10-17-14-6-18(10)3/h4,6-7H,5H2,1-3H3,(H3,12,13,15,16)
InChIKeyZZEJEAJSWDETNJ-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine (CID 80957442) is 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine is CC(C)c1nc(N)cc(NCc2nncn2C)n1.
What is the InChIKey of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is ZZEJEAJSWDETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7/c1-7(2)11-15-8(12)4-9(16-11)13-5-10-17-14-6-18(10)3/h4,6-7H,5H2,1-3H3,(H3,12,13,15,16).
What are the key properties of 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine?
4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 247.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 80957442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).