ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate

C28H27N5O3 — CID 67214048

IUPACethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C28H27N5O3/c1-3-36-26(34)19-33(18-21-8-5-4-6-9-21)27(35)22-12-11-20(2)25(16-22)32-28-30-15-13-24(31-28)23-10-7-14-29-17-23/h4-17H,3,18-19H2,1-2H3,(H,30,31,32)
InChIKeyAGZVDYMJLOMNLK-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.80
Rot. Bonds9

About ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate

ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate (PubChem CID 67214048) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate
PubChem CID67214048
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Nameethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C28H27N5O3/c1-3-36-26(34)19-33(18-21-8-5-4-6-9-21)27(35)22-12-11-20(2)25(16-22)32-28-30-15-13-24(31-28)23-10-7-14-29-17-23/h4-17H,3,18-19H2,1-2H3,(H,30,31,32)
InChIKeyAGZVDYMJLOMNLK-UHFFFAOYSA-N
XLogP4.80
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate with MolForge

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Related Compounds

N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214275
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214555
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-N-sulfanylbenzamide
CID 138467365
4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
CID 58978310

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate (CID 67214048) is ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate?
The InChIKey is AGZVDYMJLOMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-3-36-26(34)19-33(18-21-8-5-4-6-9-21)27(35)22-12-11-20(2)25(16-22)32-28-30-15-13-24(31-28)23-10-7-14-29-17-23/h4-17H,3,18-19H2,1-2H3,(H,30,31,32).
What are the key properties of ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate?
ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate has a molecular weight of 481.56 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate is sourced from PubChem (CID 67214048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).