2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C28H28N4O3 — CID 25218724

IUPAC2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c1-32(20-21-9-5-3-6-10-21)28-30-19-25(26(31-28)22-13-15-23(34-2)16-14-22)27(33)29-17-18-35-24-11-7-4-8-12-24/h3-16,19H,17-18,20H2,1-2H3,(H,29,33)
InChIKeyVONWTMXANUUAIX-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.60
Rot. Bonds10

About 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218724) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218724
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c1-32(20-21-9-5-3-6-10-21)28-30-19-25(26(31-28)22-13-15-23(34-2)16-14-22)27(33)29-17-18-35-24-11-7-4-8-12-24/h3-16,19H,17-18,20H2,1-2H3,(H,29,33)
InChIKeyVONWTMXANUUAIX-UHFFFAOYSA-N
XLogP4.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218724) is 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is VONWTMXANUUAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-32(20-21-9-5-3-6-10-21)28-30-19-25(26(31-28)22-13-15-23(34-2)16-14-22)27(33)29-17-18-35-24-11-7-4-8-12-24/h3-16,19H,17-18,20H2,1-2H3,(H,29,33).
What are the key properties of 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-(4-methoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).