methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate

C17H20BrN3O4 — CID 36627249

IUPACmethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O4/c1-20(8-3-4-16(23)25-2)15(22)7-9-21-11-19-14-6-5-12(18)10-13(14)17(21)24/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyKXUQUCNFAZMLSJ-UHFFFAOYSA-N
MW410.27 g/mol
LogP1.96
Rot. Bonds7

About methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate

methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate (PubChem CID 36627249) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
PubChem CID36627249
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Namemethyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C17H20BrN3O4/c1-20(8-3-4-16(23)25-2)15(22)7-9-21-11-19-14-6-5-12(18)10-13(14)17(21)24/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyKXUQUCNFAZMLSJ-UHFFFAOYSA-N
XLogP1.96
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 38046402
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-pentan-3-ylpropanamide
CID 55571699
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 55512357
methyl 2-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoylamino]-2-methylpropanoate
CID 43074401
4-[methyl-[3-(4-oxoquinazolin-3-yl)propanoyl]amino]butanoic acid
CID 119137206
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
CID 55517542
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopentyl-N-ethylpropanamide
CID 134061062
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 43045414
6-bromo-3-[2-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
CID 62563598
5-(6-bromo-4-oxoquinazolin-3-yl)pentanehydrazide
CID 63578850
3-(6-bromo-4-oxoquinazolin-3-yl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 30292156

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate?
The IUPAC name of methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate (CID 36627249) is methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate is COC(=O)CCCN(C)C(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate?
The InChIKey is KXUQUCNFAZMLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-20(8-3-4-16(23)25-2)15(22)7-9-21-11-19-14-6-5-12(18)10-13(14)17(21)24/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate?
methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate has a molecular weight of 410.27 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl-methylamino]butanoate is sourced from PubChem (CID 36627249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).