methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate

C12H12N2O4 — CID 78204917

IUPACmethyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-3-14-10(15)8-5-4-7(11(16)18-2)6-9(8)13-12(14)17/h4-6,8H,3H2,1-2H3
InChIKeyGWJIUTOHQUUOCK-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.69
Rot. Bonds2

About methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate

methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate (PubChem CID 78204917) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
PubChem CID78204917
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
SMILESCCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O
InChIInChI=1S/C12H12N2O4/c1-3-14-10(15)8-5-4-7(11(16)18-2)6-9(8)13-12(14)17/h4-6,8H,3H2,1-2H3
InChIKeyGWJIUTOHQUUOCK-UHFFFAOYSA-N
XLogP0.69
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78328118
methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824595
methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78341846
methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824561
methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
2,4-dioxo-3-propan-2-yl-4aH-quinazoline-7-carboxylic acid
CID 74662553
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
6-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 78328368
methyl 3-(hydroxymethyl)cyclopenta-1,4-diene-1-carboxylate
CID 130129749
N-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propyl]-N-[4-[3-(2,4-dioxo-4aH-quinazolin-3-yl)propylamino]butyl]acetamide
CID 74957923

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate (CID 78204917) is methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate is CCN1C(=O)N=C2C=C(C(=O)OC)C=CC2C1=O.
What is the InChIKey of methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate?
The InChIKey is GWJIUTOHQUUOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-14-10(15)8-5-4-7(11(16)18-2)6-9(8)13-12(14)17/h4-6,8H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate?
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 78204917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).