2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C28H34N4O2 — CID 25218718

IUPAC2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(C2CCCCC2)n1
InChIInChI=1S/C28H34N4O2/c1-2-32(21-22-12-6-3-7-13-22)28-30-20-25(26(31-28)23-14-8-4-9-15-23)27(33)29-18-19-34-24-16-10-5-11-17-24/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18-19,21H2,1H3,(H,29,33)
InChIKeyPBTICVOUOMVVLI-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.36
Rot. Bonds10

About 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218718) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218718
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(C2CCCCC2)n1
InChIInChI=1S/C28H34N4O2/c1-2-32(21-22-12-6-3-7-13-22)28-30-20-25(26(31-28)23-14-8-4-9-15-23)27(33)29-18-19-34-24-16-10-5-11-17-24/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18-19,21H2,1H3,(H,29,33)
InChIKeyPBTICVOUOMVVLI-UHFFFAOYSA-N
XLogP5.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide 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 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218718) is 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(C2CCCCC2)n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is PBTICVOUOMVVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-2-32(21-22-12-6-3-7-13-22)28-30-20-25(26(31-28)23-14-8-4-9-15-23)27(33)29-18-19-34-24-16-10-5-11-17-24/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18-19,21H2,1H3,(H,29,33).
What are the key properties of 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-4-cyclohexyl-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).