4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one

C10H10N2O4 — CID 135980875

IUPAC4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1NC(c2ccccc2)=[N+]([O-])C(O)C1O
InChIInChI=1S/C10H10N2O4/c13-7-9(14)11-8(12(16)10(7)15)6-4-2-1-3-5-6/h1-5,7,10,13,15H,(H,11,14)
InChIKeyRARKFOJKHBLPTQ-UHFFFAOYSA-N
MW222.20 g/mol
LogP-1.25
Rot. Bonds1

About 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one

4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one (PubChem CID 135980875) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
PubChem CID135980875
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one
SMILESO=C1NC(c2ccccc2)=[N+]([O-])C(O)C1O
InChIInChI=1S/C10H10N2O4/c13-7-9(14)11-8(12(16)10(7)15)6-4-2-1-3-5-6/h1-5,7,10,13,15H,(H,11,14)
InChIKeyRARKFOJKHBLPTQ-UHFFFAOYSA-N
XLogP-1.25
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one 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

(4S,7S)-4,7-dihydroxy-1,3-diphenyl-4,5,6,7-tetrahydroinden-2-one
CID 132917425
(2R,3S)-2,4-dihydroxy-1-oxido-3,6-diphenyl-2,3-dihydropyrazin-1-ium-5-one
CID 134874656
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
4-hydroxy-1-phenyl-3a,4-dihydroindeno[2,1-b]furan-2-one
CID 10923402
(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
CID 126575623
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
(4S,5R)-5-hydroxy-3-methoxy-2,4-diphenylcyclopent-2-en-1-one
CID 101115951
3-methyl-4-phenylpyrrole-2,5-dione
CID 54119912
2,5-dioxo-3,4-diphenylpyrrole-1-carboxamide
CID 139747977
4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
CID 122371299

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one (CID 135980875) is 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one is O=C1NC(c2ccccc2)=[N+]([O-])C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
The InChIKey is RARKFOJKHBLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c13-7-9(14)11-8(12(16)10(7)15)6-4-2-1-3-5-6/h1-5,7,10,13,15H,(H,11,14).
What are the key properties of 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one?
4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one has a molecular weight of 222.20 g/mol, XLogP of -1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-oxido-2-phenyl-4,5-dihydro-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 135980875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).