ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

C21H18ClN3O4 — CID 30935895

IUPACethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C21H18ClN3O4/c1-2-29-21(28)16-5-3-4-6-17(16)24-19(26)12-25-13-23-18(11-20(25)27)14-7-9-15(22)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,26)
InChIKeyLYUFOEUCMWSAON-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.38
Rot. Bonds6

About ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 30935895) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
PubChem CID30935895
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Nameethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc(-c2ccc(Cl)cc2)cc1=O
InChIInChI=1S/C21H18ClN3O4/c1-2-29-21(28)16-5-3-4-6-17(16)24-19(26)12-25-13-23-18(11-20(25)27)14-7-9-15(22)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,26)
InChIKeyLYUFOEUCMWSAON-UHFFFAOYSA-N
XLogP3.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetamide
CID 30935880
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
CID 50843749
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-pyridin-2-ylacetamide
CID 30935825
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
ethyl 2-[[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]amino]benzoate
CID 41376478
ethyl 2-[[2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetyl]amino]benzoate
CID 16906060
ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 17414187
2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 121063835
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3913345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate (CID 30935895) is ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc(-c2ccc(Cl)cc2)cc1=O.
What is the InChIKey of ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
The InChIKey is LYUFOEUCMWSAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-2-29-21(28)16-5-3-4-6-17(16)24-19(26)12-25-13-23-18(11-20(25)27)14-7-9-15(22)10-8-14/h3-11,13H,2,12H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 411.85 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 30935895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).