2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

C29H30N4O4 — CID 25218726

IUPAC2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-24(28(34)30-16-17-37-23-12-8-5-9-13-23)27(32-29)22-14-15-25(35-2)26(18-22)36-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,30,34)
InChIKeyHNBYJJHYXFYQAT-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.61
Rot. Bonds11

About 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (PubChem CID 25218726) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
PubChem CID25218726
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-24(28(34)30-16-17-37-23-12-8-5-9-13-23)27(32-29)22-14-15-25(35-2)26(18-22)36-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,30,34)
InChIKeyHNBYJJHYXFYQAT-UHFFFAOYSA-N
XLogP4.61
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-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(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide (CID 25218726) is 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is COc1ccc(-c2nc(N(C)Cc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc1OC.
What is the InChIKey of 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
The InChIKey is HNBYJJHYXFYQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-33(20-21-10-6-4-7-11-21)29-31-19-24(28(34)30-16-17-37-23-12-8-5-9-13-23)27(32-29)22-14-15-25(35-2)26(18-22)36-3/h4-15,18-19H,16-17,20H2,1-3H3,(H,30,34).
What are the key properties of 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).