N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide

C29H29N3O4 — CID 46388982

IUPACN-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Oc3ncc(-c4ccc(C)cc4)cn3)cc2)cc1OCC
InChIInChI=1S/C29H29N3O4/c1-4-34-26-15-8-21(16-27(26)35-5-2)17-30-28(33)23-11-13-25(14-12-23)36-29-31-18-24(19-32-29)22-9-6-20(3)7-10-22/h6-16,18-19H,4-5,17H2,1-3H3,(H,30,33)
InChIKeyYQKRHEYFTYRTKZ-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.97
Rot. Bonds10

About N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide

N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide (PubChem CID 46388982) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide
PubChem CID46388982
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide
SMILESCCOc1ccc(CNC(=O)c2ccc(Oc3ncc(-c4ccc(C)cc4)cn3)cc2)cc1OCC
InChIInChI=1S/C29H29N3O4/c1-4-34-26-15-8-21(16-27(26)35-5-2)17-30-28(33)23-11-13-25(14-12-23)36-29-31-18-24(19-32-29)22-9-6-20(3)7-10-22/h6-16,18-19H,4-5,17H2,1-3H3,(H,30,33)
InChIKeyYQKRHEYFTYRTKZ-UHFFFAOYSA-N
XLogP5.97
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide 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 N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide (CID 46388982) is N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide is CCOc1ccc(CNC(=O)c2ccc(Oc3ncc(-c4ccc(C)cc4)cn3)cc2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide?
The InChIKey is YQKRHEYFTYRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-4-34-26-15-8-21(16-27(26)35-5-2)17-30-28(33)23-11-13-25(14-12-23)36-29-31-18-24(19-32-29)22-9-6-20(3)7-10-22/h6-16,18-19H,4-5,17H2,1-3H3,(H,30,33).
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide?
N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide has a molecular weight of 483.57 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-4-[5-(4-methylphenyl)pyrimidin-2-yl]oxybenzamide is sourced from PubChem (CID 46388982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).