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

C32H36N4O4 — CID 25218720

IUPAC2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C32H36N4O4/c1-5-36(22-24-15-10-7-11-16-24)32-34-21-26(31(37)33-18-12-17-23-13-8-6-9-14-23)29(35-32)25-19-27(38-2)30(40-4)28(20-25)39-3/h6-11,13-16,19-21H,5,12,17-18,22H2,1-4H3,(H,33,37)
InChIKeyJHSNEUWBQQVBLY-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.56
Rot. Bonds13

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

2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218720) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218720
Molecular FormulaC32H36N4O4
Molecular Weight540.66 g/mol
Exact Mass540.27
IUPAC Name2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCCN(Cc1ccccc1)c1ncc(C(=O)NCCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C32H36N4O4/c1-5-36(22-24-15-10-7-11-16-24)32-34-21-26(31(37)33-18-12-17-23-13-8-6-9-14-23)29(35-32)25-19-27(38-2)30(40-4)28(20-25)39-3/h6-11,13-16,19-21H,5,12,17-18,22H2,1-4H3,(H,33,37)
InChIKeyJHSNEUWBQQVBLY-UHFFFAOYSA-N
XLogP5.56
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218720) is 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is CCN(Cc1ccccc1)c1ncc(C(=O)NCCCc2ccccc2)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is JHSNEUWBQQVBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-5-36(22-24-15-10-7-11-16-24)32-34-21-26(31(37)33-18-12-17-23-13-8-6-9-14-23)29(35-32)25-19-27(38-2)30(40-4)28(20-25)39-3/h6-11,13-16,19-21H,5,12,17-18,22H2,1-4H3,(H,33,37).
What are the key properties of 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-N-(3-phenylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).