methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

C12H10Br2N2O3 — CID 113219612

IUPACmethyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCOC(=O)C(Br)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10Br2N2O3/c1-19-12(18)9(14)5-16-6-15-10-3-2-7(13)4-8(10)11(16)17/h2-4,6,9H,5H2,1H3
InChIKeyYMMYKYGSPLPYKJ-UHFFFAOYSA-N
MW390.03 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate

methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (PubChem CID 113219612) has the molecular formula C12H10Br2N2O3 and a molecular weight of 390.03 g/mol. Its IUPAC name is methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
PubChem CID113219612
Molecular FormulaC12H10Br2N2O3
Molecular Weight390.03 g/mol
Exact Mass387.91
IUPAC Namemethyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate
SMILESCOC(=O)C(Br)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C12H10Br2N2O3/c1-19-12(18)9(14)5-16-6-15-10-3-2-7(13)4-8(10)11(16)17/h2-4,6,9H,5H2,1H3
InChIKeyYMMYKYGSPLPYKJ-UHFFFAOYSA-N
XLogP2.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.03
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2-hydroxypropanoate
CID 146973825
methyl 3-(6-bromo-4-oxoquinazolin-3-yl)-2,2-difluoropropanoate
CID 148961008
2-[(6-bromo-4-oxoquinazolin-3-yl)methyl]butanoic acid
CID 155622567
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(2-methoxyethyl)acetamide
CID 7886604
N-[(2S)-1-aminopropan-2-yl]-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide
CID 120507203
N-(3-aminobutyl)-2-(6-bromo-4-oxoquinazolin-3-yl)acetamide;hydrochloride
CID 119496250
2-(6-bromo-4-oxoquinazolin-3-yl)-N-tert-butylacetamide
CID 7886608
6-bromo-3-[2-(4-fluorophenyl)-2-hydroxyethyl]quinazolin-4-one
CID 51338339
3-(6-bromo-4-oxoquinazolin-3-yl)-N-methoxy-N-methylpropanamide
CID 51331711
2-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2S)-butan-2-yl]acetamide
CID 7488299
6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
CID 17463770
6-bromo-3-[2-(methylamino)ethyl]quinazolin-4-one
CID 62563754

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate (CID 113219612) is methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is COC(=O)C(Br)Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is YMMYKYGSPLPYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O3/c1-19-12(18)9(14)5-16-6-15-10-3-2-7(13)4-8(10)11(16)17/h2-4,6,9H,5H2,1H3.
What are the key properties of methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate?
methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 390.03 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(6-bromo-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 113219612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).