methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate

C25H22BrN3O5 — CID 3677336

IUPACmethyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
SMILESCCOc1ccccc1C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22BrN3O5/c1-3-34-21-7-5-4-6-18(21)23(30)28-29-22(15-8-10-16(11-9-15)25(32)33-2)27-20-13-12-17(26)14-19(20)24(29)31/h4-14,22,27H,3H2,1-2H3,(H,28,30)
InChIKeyWIFXEGRAPKITLU-UHFFFAOYSA-N
MW524.37 g/mol
LogP4.55
Rot. Bonds6

About methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate

methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate (PubChem CID 3677336) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
PubChem CID3677336
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Namemethyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
SMILESCCOc1ccccc1C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H22BrN3O5/c1-3-34-21-7-5-4-6-18(21)23(30)28-29-22(15-8-10-16(11-9-15)25(32)33-2)27-20-13-12-17(26)14-19(20)24(29)31/h4-14,22,27H,3H2,1-2H3,(H,28,30)
InChIKeyWIFXEGRAPKITLU-UHFFFAOYSA-N
XLogP4.55
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate (CID 3677336) is methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate is CCOc1ccccc1C(=O)NN1C(=O)c2cc(Br)ccc2NC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The InChIKey is WIFXEGRAPKITLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-3-34-21-7-5-4-6-18(21)23(30)28-29-22(15-8-10-16(11-9-15)25(32)33-2)27-20-13-12-17(26)14-19(20)24(29)31/h4-14,22,27H,3H2,1-2H3,(H,28,30).
What are the key properties of methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate has a molecular weight of 524.37 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-bromo-3-[(2-ethoxybenzoyl)amino]-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate is sourced from PubChem (CID 3677336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).