ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C23H18N4O6 — CID 2431644

IUPACethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H18N4O6/c1-2-33-22(29)17-12-18(15-8-10-16(11-9-15)27(31)32)24-20-19(17)21(28)25-23(30)26(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,28,30)
InChIKeyZLXXXIQHELMHCG-UHFFFAOYSA-N
MW446.42 g/mol
LogP2.88
Rot. Bonds6

About ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2431644) has the molecular formula C23H18N4O6 and a molecular weight of 446.42 g/mol. Its IUPAC name is ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2431644
Molecular FormulaC23H18N4O6
Molecular Weight446.42 g/mol
Exact Mass446.12
IUPAC Nameethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H18N4O6/c1-2-33-22(29)17-12-18(15-8-10-16(11-9-15)27(31)32)24-20-19(17)21(28)25-23(30)26(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,28,30)
InChIKeyZLXXXIQHELMHCG-UHFFFAOYSA-N
XLogP2.88
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 24762086
Ethyl 7-(4-chlorophenyl)-1-(2-methoxyethyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2123517
Ethyl 1-benzyl-7-(4-fluorophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2473907
Ethyl 7-(3-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate
CID 5524566
1-benzyl-5-(methoxymethyl)-7-methyl-2-(4-methylphenyl)-2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-one
CID 5298072
Methyl 1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 3260561
Pyrido(2,3-d)pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-7-methyl-3-phenyl-1-(4-(4-phenyl-1-piperazinyl)butyl)-, ethyl ester
CID 388430
2,4-dioxo-7-phenyl-1-propyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 4962857
Methyl 4-(3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-6-YL}propanamido)benzoate
CID 16008663
Ethyl 3-[[2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)acetyl]amino]benzoate
CID 16029330
1-Benzyl-3-methyl-2,4-dioxo-7-phenylpyrido[2,3-d]pyrimidine-5-carboxylic acid
CID 9319232
Pyrido(2,3-d)pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-2,4-dioxo-7-methyl-3-phenyl-1-(3-(4-phenyl-1-piperazinyl)propyl)-, ethyl ester
CID 3073205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 2431644) is ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZLXXXIQHELMHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6/c1-2-33-22(29)17-12-18(15-8-10-16(11-9-15)27(31)32)24-20-19(17)21(28)25-23(30)26(20)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3,(H,25,28,30).
What are the key properties of ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 446.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2431644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).