ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate

C24H25Cl2N3O5 — CID 13312871

IUPACethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NC(C)C)n(-c3c(Cl)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H25Cl2N3O5/c1-6-33-23(31)19-13(4)10-17-20(14(19)5)22(30)29(21-15(25)8-7-9-16(21)26)18(28-17)11-34-24(32)27-12(2)3/h7-10,12H,6,11H2,1-5H3,(H,27,32)
InChIKeyLBJDPXZTONXJLB-UHFFFAOYSA-N
MW506.39 g/mol
LogP5.12
Rot. Bonds6

About ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate

ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate (PubChem CID 13312871) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
PubChem CID13312871
Molecular FormulaC24H25Cl2N3O5
Molecular Weight506.39 g/mol
Exact Mass505.12
IUPAC Nameethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2nc(COC(=O)NC(C)C)n(-c3c(Cl)cccc3Cl)c(=O)c2c1C
InChIInChI=1S/C24H25Cl2N3O5/c1-6-33-23(31)19-13(4)10-17-20(14(19)5)22(30)29(21-15(25)8-7-9-16(21)26)18(28-17)11-34-24(32)27-12(2)3/h7-10,12H,6,11H2,1-5H3,(H,27,32)
InChIKeyLBJDPXZTONXJLB-UHFFFAOYSA-N
XLogP5.12
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate?
The IUPAC name of ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate (CID 13312871) is ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate is CCOC(=O)c1c(C)cc2nc(COC(=O)NC(C)C)n(-c3c(Cl)cccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate?
The InChIKey is LBJDPXZTONXJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-6-33-23(31)19-13(4)10-17-20(14(19)5)22(30)29(21-15(25)8-7-9-16(21)26)18(28-17)11-34-24(32)27-12(2)3/h7-10,12H,6,11H2,1-5H3,(H,27,32).
What are the key properties of ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate?
ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate has a molecular weight of 506.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichlorophenyl)-5,7-dimethyl-4-oxo-2-(propan-2-ylcarbamoyloxymethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 13312871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).