1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C22H17BrFN5O3 — CID 135574582

IUPAC1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/CCc1cnc[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN5O3/c23-14-3-7-17(8-4-14)29-21(31)18(20(30)28-22(29)32)19(13-1-5-15(24)6-2-13)26-10-9-16-11-25-12-27-16/h1-8,11-12,31H,9-10H2,(H,25,27)(H,28,30,32)/b26-19+
InChIKeyNEWMNLPPWGIHHY-LGUFXXKBSA-N
MW498.31 g/mol
LogP2.94
Rot. Bonds6

About 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135574582) has the molecular formula C22H17BrFN5O3 and a molecular weight of 498.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID135574582
Molecular FormulaC22H17BrFN5O3
Molecular Weight498.31 g/mol
Exact Mass497.05
IUPAC Name1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/CCc1cnc[nH]1)c1ccc(F)cc1
InChIInChI=1S/C22H17BrFN5O3/c23-14-3-7-17(8-4-14)29-21(31)18(20(30)28-22(29)32)19(13-1-5-15(24)6-2-13)26-10-9-16-11-25-12-27-16/h1-8,11-12,31H,9-10H2,(H,25,27)(H,28,30,32)/b26-19+
InChIKeyNEWMNLPPWGIHHY-LGUFXXKBSA-N
XLogP2.94
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 135574582) is 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c(O)c1/C(=N/CCc1cnc[nH]1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is NEWMNLPPWGIHHY-LGUFXXKBSA-N. The full InChI is InChI=1S/C22H17BrFN5O3/c23-14-3-7-17(8-4-14)29-21(31)18(20(30)28-22(29)32)19(13-1-5-15(24)6-2-13)26-10-9-16-11-25-12-27-16/h1-8,11-12,31H,9-10H2,(H,25,27)(H,28,30,32)/b26-19+.
What are the key properties of 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 498.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[C-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135574582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).