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

C16H12N4O6 — CID 24762086

IUPACmethyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C16H12N4O6/c1-19-13-12(14(21)18-16(19)23)10(7-11(17-13)15(22)26-2)8-4-3-5-9(6-8)20(24)25/h3-7H,1-2H3,(H,18,21,23)
InChIKeyMEVAQDVJOAQEJL-UHFFFAOYSA-N
MW356.29 g/mol
LogP0.98
Rot. Bonds3

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

methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (PubChem CID 24762086) has the molecular formula C16H12N4O6 and a molecular weight of 356.29 g/mol. Its IUPAC name is methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
PubChem CID24762086
Molecular FormulaC16H12N4O6
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Namemethyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C16H12N4O6/c1-19-13-12(14(21)18-16(19)23)10(7-11(17-13)15(22)26-2)8-4-3-5-9(6-8)20(24)25/h3-7H,1-2H3,(H,18,21,23)
InChIKeyMEVAQDVJOAQEJL-UHFFFAOYSA-N
XLogP0.98
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 50.98
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

Ethyl 7-(3-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate
CID 5524566
Methyl 1,3-dimethyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 1506146
Methyl 5-(3-methoxyphenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
CID 6625351
Methyl 1,3-dimethyl-5-(3-nitrophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 3260561
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 1-benzyl-7-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2431644
Methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 6462534
Methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 23604867
Methyl 1,3-dimethyl-2,4-dioxo-5-phenyl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 1518526
Ethyl 2-(3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-6-YL}propanamido)benzoate
CID 16008675
Methyl 5-(4-chlorophenyl)-1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidine-7-carboxylate
CID 16012665
Methyl 5-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate
CID 1506150

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (CID 24762086) is methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)c2c(=O)[nH]c(=O)n(C)c2n1.
What is the InChIKey of methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is MEVAQDVJOAQEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O6/c1-19-13-12(14(21)18-16(19)23)10(7-11(17-13)15(22)26-2)8-4-3-5-9(6-8)20(24)25/h3-7H,1-2H3,(H,18,21,23).
What are the key properties of methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 356.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-(3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 24762086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).