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

C19H18N4O6 — CID 2422325

IUPACethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H18N4O6/c1-5-29-18(25)12-9-13(11-7-6-10(2)14(8-11)23(27)28)20-16-15(12)17(24)22(4)19(26)21(16)3/h6-9H,5H2,1-4H3
InChIKeyQUNJMCFCPJVSQQ-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.69
Rot. Bonds4

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

ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 2422325) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID2422325
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Nameethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)c([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C19H18N4O6/c1-5-29-18(25)12-9-13(11-7-6-10(2)14(8-11)23(27)28)20-16-15(12)17(24)22(4)19(26)21(16)3/h6-9H,5H2,1-4H3
InChIKeyQUNJMCFCPJVSQQ-UHFFFAOYSA-N
XLogP1.69
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 2422325) is ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C)c([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is QUNJMCFCPJVSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-5-29-18(25)12-9-13(11-7-6-10(2)14(8-11)23(27)28)20-16-15(12)17(24)22(4)19(26)21(16)3/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 2422325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).