5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine

C22H38N8 — CID 3897676

IUPAC5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCCCCCCc1nc(Nc2nc(C)c(CC)c(NN=C(CCC)CCC)n2)n[nH]1
InChIInChI=1S/C22H38N8/c1-6-10-11-12-15-19-24-22(30-28-19)26-21-23-16(5)18(9-4)20(25-21)29-27-17(13-7-2)14-8-3/h6-15H2,1-5H3,(H3,23,24,25,26,28,29,30)
InChIKeyISAUBVXPBVEUTH-UHFFFAOYSA-N
MW414.60 g/mol
LogP5.70
Rot. Bonds14

About 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine

5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine (PubChem CID 3897676) has the molecular formula C22H38N8 and a molecular weight of 414.60 g/mol. Its IUPAC name is 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine
PubChem CID3897676
Molecular FormulaC22H38N8
Molecular Weight414.60 g/mol
Exact Mass414.32
IUPAC Name5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine
SMILESCCCCCCc1nc(Nc2nc(C)c(CC)c(NN=C(CCC)CCC)n2)n[nH]1
InChIInChI=1S/C22H38N8/c1-6-10-11-12-15-19-24-22(30-28-19)26-21-23-16(5)18(9-4)20(25-21)29-27-17(13-7-2)14-8-3/h6-15H2,1-5H3,(H3,23,24,25,26,28,29,30)
InChIKeyISAUBVXPBVEUTH-UHFFFAOYSA-N
XLogP5.70
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-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 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine (CID 3897676) is 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine is CCCCCCc1nc(Nc2nc(C)c(CC)c(NN=C(CCC)CCC)n2)n[nH]1.
What is the InChIKey of 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is ISAUBVXPBVEUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N8/c1-6-10-11-12-15-19-24-22(30-28-19)26-21-23-16(5)18(9-4)20(25-21)29-27-17(13-7-2)14-8-3/h6-15H2,1-5H3,(H3,23,24,25,26,28,29,30).
What are the key properties of 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine?
5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 414.60 g/mol, XLogP of 5.70, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-N-(heptan-4-ylideneamino)-2-N-(5-hexyl-1H-1,2,4-triazol-3-yl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 3897676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).