N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C28H27N5O4 — CID 108796630

IUPACN-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C28H27N5O4/c1-17-14-18(2)30-28(29-17)31-21-12-10-20(11-13-21)27(35)33-23-16-24(36-3)22(15-25(23)37-4)32-26(34)19-8-6-5-7-9-19/h5-16H,1-4H3,(H,32,34)(H,33,35)(H,29,30,31)
InChIKeyHDFIFRPUPPUHRB-UHFFFAOYSA-N
MW497.56 g/mol
LogP5.36
Rot. Bonds8

About N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 108796630) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
PubChem CID108796630
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC NameN-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c(OC)cc1NC(=O)c1ccccc1
InChIInChI=1S/C28H27N5O4/c1-17-14-18(2)30-28(29-17)31-21-12-10-20(11-13-21)27(35)33-23-16-24(36-3)22(15-25(23)37-4)32-26(34)19-8-6-5-7-9-19/h5-16H,1-4H3,(H,32,34)(H,33,35)(H,29,30,31)
InChIKeyHDFIFRPUPPUHRB-UHFFFAOYSA-N
XLogP5.36
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide with MolForge

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Related Compounds

2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]benzoic acid
CID 108807939
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
N-(2-bromophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108807886
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
5-chloro-4-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methoxybenzoic acid
CID 108804649
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-nitrophenyl)benzamide
CID 108796487
2-(4-tert-butylanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336694
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-hydroxy-2-methylphenyl)benzamide
CID 108796510
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014

Frequently Asked Questions

What is the IUPAC name of N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 108796630) is N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is COc1cc(NC(=O)c2ccc(Nc3nc(C)cc(C)n3)cc2)c(OC)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
The InChIKey is HDFIFRPUPPUHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-17-14-18(2)30-28(29-17)31-21-12-10-20(11-13-21)27(35)33-23-16-24(36-3)22(15-25(23)37-4)32-26(34)19-8-6-5-7-9-19/h5-16H,1-4H3,(H,32,34)(H,33,35)(H,29,30,31).
What are the key properties of N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?
N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 497.56 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamido-2,5-dimethoxyphenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 108796630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).