4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid

C8H5N3O3 — CID 163272160

IUPAC4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid
SMILESO=C(O)c1nccc2c(=O)[nH]cnc12
InChIInChI=1S/C8H5N3O3/c12-7-4-1-2-9-6(8(13)14)5(4)10-3-11-7/h1-3H,(H,13,14)(H,10,11,12)
InChIKeyIBITTWZSNFVDLT-UHFFFAOYSA-N
MW191.15 g/mol
LogP0.02
Rot. Bonds1

About 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid

4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid (PubChem CID 163272160) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid
PubChem CID163272160
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid
SMILESO=C(O)c1nccc2c(=O)[nH]cnc12
InChIInChI=1S/C8H5N3O3/c12-7-4-1-2-9-6(8(13)14)5(4)10-3-11-7/h1-3H,(H,13,14)(H,10,11,12)
InChIKeyIBITTWZSNFVDLT-UHFFFAOYSA-N
XLogP0.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 136591240
8-(methylaminomethyl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 138511709
N,3-dimethyl-1-(4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl)pyrrolidine-3-carboxamide
CID 154763274
3,7-dihydropyrrolo[2,3-h]quinazolin-4-one
CID 152522842
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 169281132
tert-butyl N-[(2R)-4-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl)amino]butan-2-yl]carbamate
CID 137153000
2-oxo-1,3-dihydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 167724244
1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
CID 53413024
3,4-dichloropyridine-2-carboxylic acid;hydrate
CID 141213155
palladium;pyrazine-2,3-dicarboxylic acid
CID 174785540
8-[2-(2-hydroxyethylamino)-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137053145
5-bromoisoquinoline-1-carboxylic acid
CID 71303705

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid?
The IUPAC name of 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid (CID 163272160) is 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid?
The canonical SMILES for 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid is O=C(O)c1nccc2c(=O)[nH]cnc12.
What is the InChIKey of 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid?
The InChIKey is IBITTWZSNFVDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c12-7-4-1-2-9-6(8(13)14)5(4)10-3-11-7/h1-3H,(H,13,14)(H,10,11,12).
What are the key properties of 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid?
4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid has a molecular weight of 191.15 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 163272160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).