5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

C18H13BrFN3O3 — CID 3261913

IUPAC5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)c(Br)c1
InChIInChI=1S/C18H13BrFN3O3/c1-10-2-7-15(14(19)8-10)21-9-13-16(24)22-18(26)23(17(13)25)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyVSLOIBAAZZQSCE-ZVBGSRNCSA-N
MW418.22 g/mol
LogP3.19
Rot. Bonds3

About 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione

5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3261913) has the molecular formula C18H13BrFN3O3 and a molecular weight of 418.22 g/mol. Its IUPAC name is 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3261913
Molecular FormulaC18H13BrFN3O3
Molecular Weight418.22 g/mol
Exact Mass417.01
IUPAC Name5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)c(Br)c1
InChIInChI=1S/C18H13BrFN3O3/c1-10-2-7-15(14(19)8-10)21-9-13-16(24)22-18(26)23(17(13)25)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,22,24,26)/b21-9+
InChIKeyVSLOIBAAZZQSCE-ZVBGSRNCSA-N
XLogP3.19
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-1-(4-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135469945
(5E)-1-(3-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135458290
6-Hydroxy-5-methanimidoyl-1,3-bis(4-methylphenyl)pyrimidine-2,4-dione
CID 290555
(5E)-5-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methylidene)-1-(4-methylphenyl)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2244548
5-[(5-Bromoindol-3-ylidene)methyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1399226
(5E)-1-(2-fluorophenyl)-5-(1H-indol-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 135451179
Pyrimidine-2,4,6(1H,3H,5H)-trione, 1-(4-methylphenyl)-5-(4-methylphenylaminomethylene)-
CID 630647
(5Z)-5-[(E)-3-anilinoprop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 135450518
5-[(5-Bromoindol-3-ylidene)methyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1987522
5-[(5-Bromoindol-3-ylidene)methyl]-1-(3-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 4625058
(5Z)-1-(4-bromophenyl)-5-(1H-indol-3-ylmethylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 135414107
3-(4-fluorophenyl)-6-hydroxy-5-{(Z)-[(3-methylphenyl)imino]methyl}pyrimidine-2,4(1H,3H)-dione
CID 582536

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 3261913) is 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is Cc1ccc(/N=C/c2c(O)n(-c3ccc(F)cc3)c(=O)[nH]c2=O)c(Br)c1.
What is the InChIKey of 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VSLOIBAAZZQSCE-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H13BrFN3O3/c1-10-2-7-15(14(19)8-10)21-9-13-16(24)22-18(26)23(17(13)25)12-5-3-11(20)4-6-12/h2-9,25H,1H3,(H,22,24,26)/b21-9+.
What are the key properties of 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 418.22 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-methylphenyl)iminomethyl]-1-(4-fluorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3261913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).