5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione

C13H9BrF2N2O3 — CID 143916985

IUPAC5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1/C=C(/O)Br
InChIInChI=1S/C13H9BrF2N2O3/c14-11(19)4-8-6-18(13(21)17-12(8)20)5-7-1-2-9(15)10(16)3-7/h1-4,6,19H,5H2,(H,17,20,21)/b11-4+
InChIKeyYFXGCLYNRXLKRL-NYYWCZLTSA-N
MW359.13 g/mol
LogP2.11
Rot. Bonds3

About 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione

5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 143916985) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID143916985
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Name5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1/C=C(/O)Br
InChIInChI=1S/C13H9BrF2N2O3/c14-11(19)4-8-6-18(13(21)17-12(8)20)5-7-1-2-9(15)10(16)3-7/h1-4,6,19H,5H2,(H,17,20,21)/b11-4+
InChIKeyYFXGCLYNRXLKRL-NYYWCZLTSA-N
XLogP2.11
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione 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

5-amino-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 82918396
5-(2-bromoethynyl)-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione
CID 44594485
4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 106698855
1-[(3-bromo-4-fluorophenyl)methyl]-5-iodopyrimidine-2,4-dione
CID 79785357
1-[(3-amino-4-bromophenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 115557364
1-[(3-bromo-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-sulfonamide
CID 81337621
1-[(3-bromo-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811610
1-benzyl-5-fluoropyrimidine-2,4-dione;silver
CID 88760858
3-[3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78945069
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
5-[(5-amino-2,4-dioxopyrimidin-1-yl)methyl]-2-fluorobenzonitrile
CID 107880872

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione (CID 143916985) is 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc(F)c(F)c2)cc1/C=C(/O)Br.
What is the InChIKey of 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is YFXGCLYNRXLKRL-NYYWCZLTSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c14-11(19)4-8-6-18(13(21)17-12(8)20)5-7-1-2-9(15)10(16)3-7/h1-4,6,19H,5H2,(H,17,20,21)/b11-4+.
What are the key properties of 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione?
5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 359.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-bromo-2-hydroxyethenyl]-1-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 143916985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).