3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid

C16H12BrN3O3 — CID 167403857

IUPAC3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid
SMILESC[C@H](c1cccc(C(=O)O)c1)n1cnc2cc(Br)ncc2c1=O
InChIInChI=1S/C16H12BrN3O3/c1-9(10-3-2-4-11(5-10)16(22)23)20-8-19-13-6-14(17)18-7-12(13)15(20)21/h2-9H,1H3,(H,22,23)/t9-/m1/s1
InChIKeySBSHDMCKGJOVOK-SECBINFHSA-N
MW374.19 g/mol
LogP2.86
Rot. Bonds3

About 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid

3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid (PubChem CID 167403857) has the molecular formula C16H12BrN3O3 and a molecular weight of 374.19 g/mol. Its IUPAC name is 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid
PubChem CID167403857
Molecular FormulaC16H12BrN3O3
Molecular Weight374.19 g/mol
Exact Mass373.01
IUPAC Name3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid
SMILESC[C@H](c1cccc(C(=O)O)c1)n1cnc2cc(Br)ncc2c1=O
InChIInChI=1S/C16H12BrN3O3/c1-9(10-3-2-4-11(5-10)16(22)23)20-8-19-13-6-14(17)18-7-12(13)15(20)21/h2-9H,1H3,(H,22,23)/t9-/m1/s1
InChIKeySBSHDMCKGJOVOK-SECBINFHSA-N
XLogP2.86
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-(7-bromo-4-oxoquinazolin-3-yl)ethyl]-N-methylbenzamide
CID 167403913
3-[(1R)-1-[7-(5-bromo-1H-pyrazol-4-yl)-4-oxoquinazolin-3-yl]ethyl]-N-(trideuteriomethyl)benzamide
CID 167403903
N-(1-methylazetidin-3-yl)-3-[1-[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]ethyl]benzamide
CID 155594052
3-[(6-bromo-1-oxo-2,7-naphthyridin-2-yl)methyl]benzoic acid
CID 167403847
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
1-butan-2-ylbenzimidazole-5-carboxylic acid
CID 43566656
3-[1-(furan-2-yl)ethyl]benzimidazole-5-carboxylic acid
CID 82790460
6-chloro-3-(1-oxo-1-phenylpropan-2-yl)quinazolin-4-one
CID 51056181
3-[1-(3-chlorophenyl)ethyl]benzimidazole-4-carboxylic acid
CID 115933104
3-[1-(3-hydroxyphenyl)ethyl]-6-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-4-one
CID 155594126
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid?
The IUPAC name of 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid (CID 167403857) is 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid is C[C@H](c1cccc(C(=O)O)c1)n1cnc2cc(Br)ncc2c1=O.
What is the InChIKey of 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid?
The InChIKey is SBSHDMCKGJOVOK-SECBINFHSA-N. The full InChI is InChI=1S/C16H12BrN3O3/c1-9(10-3-2-4-11(5-10)16(22)23)20-8-19-13-6-14(17)18-7-12(13)15(20)21/h2-9H,1H3,(H,22,23)/t9-/m1/s1.
What are the key properties of 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid?
3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid has a molecular weight of 374.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(7-bromo-4-oxopyrido[4,3-d]pyrimidin-3-yl)ethyl]benzoic acid is sourced from PubChem (CID 167403857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).