4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine

C13H19ClN6 — CID 12661885

IUPAC4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
SMILESCCCCCCc1nc(Nc2nc(C)cc(Cl)n2)n[nH]1
InChIInChI=1S/C13H19ClN6/c1-3-4-5-6-7-11-17-13(20-19-11)18-12-15-9(2)8-10(14)16-12/h8H,3-7H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyBHRNTUMYUHRNCE-UHFFFAOYSA-N
MW294.79 g/mol
LogP3.42
Rot. Bonds7

About 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine

4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine (PubChem CID 12661885) has the molecular formula C13H19ClN6 and a molecular weight of 294.79 g/mol. Its IUPAC name is 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
PubChem CID12661885
Molecular FormulaC13H19ClN6
Molecular Weight294.79 g/mol
Exact Mass294.14
IUPAC Name4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
SMILESCCCCCCc1nc(Nc2nc(C)cc(Cl)n2)n[nH]1
InChIInChI=1S/C13H19ClN6/c1-3-4-5-6-7-11-17-13(20-19-11)18-12-15-9(2)8-10(14)16-12/h8H,3-7H2,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyBHRNTUMYUHRNCE-UHFFFAOYSA-N
XLogP3.42
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-butylphenyl)-4-chloro-6-methylpyrimidin-2-amine
CID 12578912
5-pentadecyl-1H-1,2,4-triazol-3-amine
CID 6421777
5-hexadecyl-1H-1,2,4-triazol-3-amine
CID 70261193
4-chloro-5-methyl-2-tetradecyl-1H-imidazole
CID 163997972
5-hexyl-1H-1,2,4-triazole-3-sulfonyl chloride
CID 114754388
N-(4,6-dimethylpyrimidin-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 155453170
4-chloro-N-(3-ethylphenyl)-6-methylpyrimidin-2-amine
CID 58910370
3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
CID 169209972
4-chloro-6-methyl-N-propan-2-ylpyrimidin-2-amine
CID 53385565
3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
CID 142057856
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4-methyl-2,6-dioctylpyridine
CID 66935754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine (CID 12661885) is 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine is CCCCCCc1nc(Nc2nc(C)cc(Cl)n2)n[nH]1.
What is the InChIKey of 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The InChIKey is BHRNTUMYUHRNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6/c1-3-4-5-6-7-11-17-13(20-19-11)18-12-15-9(2)8-10(14)16-12/h8H,3-7H2,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine has a molecular weight of 294.79 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 12661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).