6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

C12H8N2O4 — CID 141371448

IUPAC6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1c(C(=O)c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H8N2O4/c15-6-8-9(13-12(18)14-11(8)17)10(16)7-4-2-1-3-5-7/h1-6H,(H2,13,14,17,18)
InChIKeyTWTZOJAHGXSQTA-UHFFFAOYSA-N
MW244.21 g/mol
LogP0.11
Rot. Bonds3

About 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde

6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (PubChem CID 141371448) has the molecular formula C12H8N2O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
PubChem CID141371448
Molecular FormulaC12H8N2O4
Molecular Weight244.21 g/mol
Exact Mass244.05
IUPAC Name6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde
SMILESO=Cc1c(C(=O)c2ccccc2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H8N2O4/c15-6-8-9(13-12(18)14-11(8)17)10(16)7-4-2-1-3-5-7/h1-6H,(H2,13,14,17,18)
InChIKeyTWTZOJAHGXSQTA-UHFFFAOYSA-N
XLogP0.11
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde 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

2-benzoyl-1H-indole-3,4,5-tricarbaldehyde
CID 172559621
2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
CID 175699295
7,9-dihydro-3H-purine-2,6,8-trione;diphenylmethanone
CID 159655980
(3-ethenyl-1H-indol-2-yl)-phenylmethanone
CID 102499335
diphenylmethanone
CID 3102
5-benzoyl-1,3-dihydrobenzimidazol-2-one
CID 854379
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
6-hydroxy-5-(2-phenylethenyl)-1H-pyrimidine-2,4-dione
CID 123415480

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde (CID 141371448) is 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is O=Cc1c(C(=O)c2ccccc2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
The InChIKey is TWTZOJAHGXSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4/c15-6-8-9(13-12(18)14-11(8)17)10(16)7-4-2-1-3-5-7/h1-6H,(H2,13,14,17,18).
What are the key properties of 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde?
6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde has a molecular weight of 244.21 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2,4-dioxo-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 141371448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).