N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

C29H29N5O4 — CID 118905676

IUPACN-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1/C=C/c1ccccc1
InChIInChI=1S/C29H29N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-18H,1-4H3,(H,30,35)(H2,31,32,33,34)/b15-14+
InChIKeyPJWREOYIHFSEJA-CCEZHUSRSA-N
MW511.58 g/mol
LogP5.52
Rot. Bonds10

About N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 118905676) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID118905676
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC NameN-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1/C=C/c1ccccc1
InChIInChI=1S/C29H29N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-18H,1-4H3,(H,30,35)(H2,31,32,33,34)/b15-14+
InChIKeyPJWREOYIHFSEJA-CCEZHUSRSA-N
XLogP5.52
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide 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-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide (CID 118905676) is N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1/C=C/c1ccccc1.
What is the InChIKey of N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is PJWREOYIHFSEJA-CCEZHUSRSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-30-28(35)22-12-8-9-13-23(22)33-27-20(15-14-19-10-6-5-7-11-19)18-31-29(34-27)32-21-16-24(36-2)26(38-4)25(17-21)37-3/h5-18H,1-4H3,(H,30,35)(H2,31,32,33,34)/b15-14+.
What are the key properties of N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 511.58 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[5-[(E)-2-phenylethenyl]-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 118905676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).