ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate

C16H19N3O6 — CID 146020984

IUPACethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1nc2c(cc1CCCOC(C)=O)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19N3O6/c1-4-24-15(22)12-10(6-5-7-25-9(2)20)8-11-13(17-12)19(3)16(23)18-14(11)21/h8H,4-7H2,1-3H3,(H,18,21,23)
InChIKeyMXOPLEVWQJJMAZ-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.29
Rot. Bonds6

About ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate

ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (PubChem CID 146020984) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
PubChem CID146020984
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Nameethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1nc2c(cc1CCCOC(C)=O)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H19N3O6/c1-4-24-15(22)12-10(6-5-7-25-9(2)20)8-11-13(17-12)19(3)16(23)18-14(11)21/h8H,4-7H2,1-3H3,(H,18,21,23)
InChIKeyMXOPLEVWQJJMAZ-UHFFFAOYSA-N
XLogP0.29
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
methyl 1,7-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490228
2-(3-methyltriazol-4-yl)ethyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 167890316
ethyl 1-benzyl-7-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 66490706
ethyl 5-methyl-4,6-dioxo-1H-1,3,5-triazine-2-carboxylate
CID 10584131
ethyl 3-methyl-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 130005141
ethyl 6-bromo-3-(3-methoxypropyl)pyridine-2-carboxylate
CID 158310028
ethyl 6-[(1-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)sulfonylamino]-5H-imidazo[1,2-b]pyrazole-7-carboxylate
CID 75456361
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
1-phenylpropyl 1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 167981393
ethyl 3-(2-ethoxy-2-oxoethyl)-5,6-dimethylpyridine-2-carboxylate
CID 13349595
methyl 1,5-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
CID 6461919

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (CID 146020984) is ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)c1nc2c(cc1CCCOC(C)=O)c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is MXOPLEVWQJJMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-4-24-15(22)12-10(6-5-7-25-9(2)20)8-11-13(17-12)19(3)16(23)18-14(11)21/h8H,4-7H2,1-3H3,(H,18,21,23).
What are the key properties of ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-acetyloxypropyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 146020984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).