6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid

C12H8N2O3 — CID 176529737

IUPAC6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid
SMILESO=C=C1NC(c2ccccc2)=NC=C1C(=O)O
InChIInChI=1S/C12H8N2O3/c15-7-10-9(12(16)17)6-13-11(14-10)8-4-2-1-3-5-8/h1-6H,(H,13,14)(H,16,17)
InChIKeyVHYUCCMYZKJWMQ-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.72
Rot. Bonds2

About 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid

6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid (PubChem CID 176529737) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid
PubChem CID176529737
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Name6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid
SMILESO=C=C1NC(c2ccccc2)=NC=C1C(=O)O
InChIInChI=1S/C12H8N2O3/c15-7-10-9(12(16)17)6-13-11(14-10)8-4-2-1-3-5-8/h1-6H,(H,13,14)(H,16,17)
InChIKeyVHYUCCMYZKJWMQ-UHFFFAOYSA-N
XLogP0.72
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,6-diphenyl-1H-1,3,5-triazine-4-carboxylic acid
CID 174807962
6-oxo-2,4-diphenyl-4,5-dihydro-1H-pyrimidine-5-carboxylic acid
CID 100975270
benzene-1,2,4,5-tetracarboxylic acid;tetrakis(2-phenyl-4,5-dihydro-1H-imidazole)
CID 175004780
4-amino-2-phenyl-4-phenylsulfanyl-1H-pyrimidine-5-carboxamide
CID 69092668
2-phenyl-1H-imidazole-5-carboxylic acid;hydrate
CID 2738138
2-phenyl-1,4-dihydropyrimidine-6-carboxamide
CID 70978039
bis(1,1'-biphenyl);sulfane
CID 22247507
bis(1,1'-biphenyl);phosphenous acid
CID 18188455
bis(1,1'-biphenyl);carbonate
CID 23514328
3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylic acid
CID 22764372
dihydroxy(oxo)phosphanium;phthalic acid
CID 161362066
carbonic acid;naphthalene
CID 23113462

Frequently Asked Questions

What is the IUPAC name of 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid (CID 176529737) is 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid is O=C=C1NC(c2ccccc2)=NC=C1C(=O)O.
What is the InChIKey of 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid?
The InChIKey is VHYUCCMYZKJWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c15-7-10-9(12(16)17)6-13-11(14-10)8-4-2-1-3-5-8/h1-6H,(H,13,14)(H,16,17).
What are the key properties of 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid?
6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxomethylidene)-2-phenyl-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 176529737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).