ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate

C23H24N2O6 — CID 11453004

IUPACethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(C)=O)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C23H24N2O6/c1-6-30-23(28)20-13(2)11-18-21(14(20)3)22(27)25(19(24-18)12-31-15(4)26)16-7-9-17(29-5)10-8-16/h7-11H,6,12H2,1-5H3
InChIKeyTUQRPGKUUCRQQK-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.25
Rot. Bonds6

About ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate

ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate (PubChem CID 11453004) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
PubChem CID11453004
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(C)=O)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C23H24N2O6/c1-6-30-23(28)20-13(2)11-18-21(14(20)3)22(27)25(19(24-18)12-31-15(4)26)16-7-9-17(29-5)10-8-16/h7-11H,6,12H2,1-5H3
InChIKeyTUQRPGKUUCRQQK-UHFFFAOYSA-N
XLogP3.25
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The IUPAC name of ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate (CID 11453004) is ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate.
What is the SMILES notation for ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The canonical SMILES for ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(COC(C)=O)n(-c3ccc(OC)cc3)c(=O)c2c1C.
What is the InChIKey of ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
The InChIKey is TUQRPGKUUCRQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-6-30-23(28)20-13(2)11-18-21(14(20)3)22(27)25(19(24-18)12-31-15(4)26)16-7-9-17(29-5)10-8-16/h7-11H,6,12H2,1-5H3.
What are the key properties of ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate?
ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate is sourced from PubChem (CID 11453004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).