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

C15H23ClN6 — CID 12661886

IUPAC4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
SMILESCCCCCCc1nc(Nc2nc(C)c(CC)c(Cl)n2)n[nH]1
InChIInChI=1S/C15H23ClN6/c1-4-6-7-8-9-12-18-15(22-21-12)20-14-17-10(3)11(5-2)13(16)19-14/h4-9H2,1-3H3,(H2,17,18,19,20,21,22)
InChIKeyYJQORRVUFVFHAI-UHFFFAOYSA-N
MW322.84 g/mol
LogP3.99
Rot. Bonds8

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

4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine (PubChem CID 12661886) has the molecular formula C15H23ClN6 and a molecular weight of 322.84 g/mol. Its IUPAC name is 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
PubChem CID12661886
Molecular FormulaC15H23ClN6
Molecular Weight322.84 g/mol
Exact Mass322.17
IUPAC Name4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine
SMILESCCCCCCc1nc(Nc2nc(C)c(CC)c(Cl)n2)n[nH]1
InChIInChI=1S/C15H23ClN6/c1-4-6-7-8-9-12-18-15(22-21-12)20-14-17-10(3)11(5-2)13(16)19-14/h4-9H2,1-3H3,(H2,17,18,19,20,21,22)
InChIKeyYJQORRVUFVFHAI-UHFFFAOYSA-N
XLogP3.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The IUPAC name of 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine (CID 12661886) is 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine is CCCCCCc1nc(Nc2nc(C)c(CC)c(Cl)n2)n[nH]1.
What is the InChIKey of 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
The InChIKey is YJQORRVUFVFHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN6/c1-4-6-7-8-9-12-18-15(22-21-12)20-14-17-10(3)11(5-2)13(16)19-14/h4-9H2,1-3H3,(H2,17,18,19,20,21,22).
What are the key properties of 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine?
4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine has a molecular weight of 322.84 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-ethyl-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidin-2-amine is sourced from PubChem (CID 12661886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).