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

C31H34N4O5 — CID 25218698

IUPAC2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C31H34N4O5/c1-5-35(21-22-12-8-6-9-13-22)31-33-20-25(30(36)32-16-17-40-24-14-10-7-11-15-24)28(34-31)23-18-26(37-2)29(39-4)27(19-23)38-3/h6-15,18-20H,5,16-17,21H2,1-4H3,(H,32,36)
InChIKeyZWERFNJHQYRXMR-UHFFFAOYSA-N
MW542.64 g/mol
LogP5.00
Rot. Bonds13

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

2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218698) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218698
Molecular FormulaC31H34N4O5
Molecular Weight542.64 g/mol
Exact Mass542.25
IUPAC Name2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C31H34N4O5/c1-5-35(21-22-12-8-6-9-13-22)31-33-20-25(30(36)32-16-17-40-24-14-10-7-11-15-24)28(34-31)23-18-26(37-2)29(39-4)27(19-23)38-3/h6-15,18-20H,5,16-17,21H2,1-4H3,(H,32,36)
InChIKeyZWERFNJHQYRXMR-UHFFFAOYSA-N
XLogP5.00
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218698) is 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is ZWERFNJHQYRXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-5-35(21-22-12-8-6-9-13-22)31-33-20-25(30(36)32-16-17-40-24-14-10-7-11-15-24)28(34-31)23-18-26(37-2)29(39-4)27(19-23)38-3/h6-15,18-20H,5,16-17,21H2,1-4H3,(H,32,36).
What are the key properties of 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).