2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

C21H22N4O6 — CID 73485141

IUPAC2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(-c3ccc([N+](=O)[O-])cc3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O6/c1-11(2)10-31-20(27)15-12(3)22-18-17(19(26)24(5)21(28)23(18)4)16(15)13-6-8-14(9-7-13)25(29)30/h6-9,11H,10H2,1-5H3
InChIKeyJCVINSZLHFWPCT-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.33
Rot. Bonds5

About 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate

2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 73485141) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID73485141
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCc1nc2c(c(-c3ccc([N+](=O)[O-])cc3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H22N4O6/c1-11(2)10-31-20(27)15-12(3)22-18-17(19(26)24(5)21(28)23(18)4)16(15)13-6-8-14(9-7-13)25(29)30/h6-9,11H,10H2,1-5H3
InChIKeyJCVINSZLHFWPCT-UHFFFAOYSA-N
XLogP2.33
TPSA126.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.33
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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Related Compounds

2-methylpropyl 5-(3,4-dimethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 73485187
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
5-(4-chlorophenyl)-1,3,7-trimethyl-6-nitropyrido[2,3-d]pyrimidine-2,4-dione
CID 102139568
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
1,3-dimethyl-5-(4-nitrophenyl)-8,9-dihydro-7H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 73322023
1,3-dimethyl-5-(3-methylbutylsulfanyl)-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110444
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
ethyl 1,3-dimethyl-7-(4-methyl-3-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 2422325
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064
bis(2-methylpropyl) 2,6-dimethyl-4-[5-(4-nitrophenyl)furan-2-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257538
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 102516933
5-butylsulfanyl-1,3-dimethyl-7-(4-nitrophenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110441

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate (CID 73485141) is 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is Cc1nc2c(c(-c3ccc([N+](=O)[O-])cc3)c1C(=O)OCC(C)C)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JCVINSZLHFWPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-11(2)10-31-20(27)15-12(3)22-18-17(19(26)24(5)21(28)23(18)4)16(15)13-6-8-14(9-7-13)25(29)30/h6-9,11H,10H2,1-5H3.
What are the key properties of 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate?
2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1,3,7-trimethyl-5-(4-nitrophenyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 73485141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).