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

C31H34N4O5 — CID 25218710

IUPAC2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N(C)CCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H34N4O5/c1-35(17-15-22-11-7-5-8-12-22)31-33-21-25(30(36)32-16-18-40-24-13-9-6-10-14-24)28(34-31)23-19-26(37-2)29(39-4)27(20-23)38-3/h5-14,19-21H,15-18H2,1-4H3,(H,32,36)
InChIKeyRVTLUNLEWYUCJZ-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.66
Rot. Bonds13

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

2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218710) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218710
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(N(C)CCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H34N4O5/c1-35(17-15-22-11-7-5-8-12-22)31-33-21-25(30(36)32-16-18-40-24-13-9-6-10-14-24)28(34-31)23-19-26(37-2)29(39-4)27(20-23)38-3/h5-14,19-21H,15-18H2,1-4H3,(H,32,36)
InChIKeyRVTLUNLEWYUCJZ-UHFFFAOYSA-N
XLogP4.66
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)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-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218710) is 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(N(C)CCc3ccccc3)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is RVTLUNLEWYUCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-35(17-15-22-11-7-5-8-12-22)31-33-21-25(30(36)32-16-18-40-24-13-9-6-10-14-24)28(34-31)23-19-26(37-2)29(39-4)27(20-23)38-3/h5-14,19-21H,15-18H2,1-4H3,(H,32,36).
What are the key properties of 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 4.66, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-phenylethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).