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

C28H28N4O2 — CID 25218717

IUPAC2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O2/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/h3-17,20H,2,18-19,21H2,1H3,(H,29,33)
InChIKeyJQMJIQDOJHINRD-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.98
Rot. Bonds10

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

2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide (PubChem CID 25218717) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide
PubChem CID25218717
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O2/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/h3-17,20H,2,18-19,21H2,1H3,(H,29,33)
InChIKeyJQMJIQDOJHINRD-UHFFFAOYSA-N
XLogP4.98
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide (CID 25218717) is 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide?
The InChIKey is JQMJIQDOJHINRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/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/h3-17,20H,2,18-19,21H2,1H3,(H,29,33).
What are the key properties of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide?
2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.98, 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]-N-(2-phenoxyethyl)-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 25218717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).