1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea

C27H20Br2Cl2FN3O2 — CID 23532584

IUPAC1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2c(Br)cc(Br)nc2-c2ccc(F)cc2)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C27H20Br2Cl2FN3O2/c1-37-19-11-5-16(6-12-19)14-35(27(36)34-26-22(30)3-2-4-23(26)31)15-20-21(28)13-24(29)33-25(20)17-7-9-18(32)10-8-17/h2-13H,14-15H2,1H3,(H,34,36)
InChIKeyWIJNWSBJDUYQGW-UHFFFAOYSA-N
MW668.19 g/mol
LogP8.96
Rot. Bonds7

About 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea

1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea (PubChem CID 23532584) has the molecular formula C27H20Br2Cl2FN3O2 and a molecular weight of 668.19 g/mol. Its IUPAC name is 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
PubChem CID23532584
Molecular FormulaC27H20Br2Cl2FN3O2
Molecular Weight668.19 g/mol
Exact Mass664.93
IUPAC Name1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(Cc2c(Br)cc(Br)nc2-c2ccc(F)cc2)C(=O)Nc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C27H20Br2Cl2FN3O2/c1-37-19-11-5-16(6-12-19)14-35(27(36)34-26-22(30)3-2-4-23(26)31)15-20-21(28)13-24(29)33-25(20)17-7-9-18(32)10-8-17/h2-13H,14-15H2,1H3,(H,34,36)
InChIKeyWIJNWSBJDUYQGW-UHFFFAOYSA-N
XLogP8.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.19
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 23532642
1-[[3,5-Dibromo-6-(2,4-difluorophenyl)sulfanyl-2-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 59639360
7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one
CID 59639362
(3-Bromo-6-fluoro-pyridin-2-ylmethyl)-(4-methoxy-benzyl)-3-phenyl-urea
CID 70981131
1-Benzyl-3-(2,4-dichloro-6-methyl-3-pyridinyl)-1-[[4-(4-fluorophenoxy)phenyl]methyl]urea
CID 88406582

Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea (CID 23532584) is 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea is COc1ccc(CN(Cc2c(Br)cc(Br)nc2-c2ccc(F)cc2)C(=O)Nc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
The InChIKey is WIJNWSBJDUYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Br2Cl2FN3O2/c1-37-19-11-5-16(6-12-19)14-35(27(36)34-26-22(30)3-2-4-23(26)31)15-20-21(28)13-24(29)33-25(20)17-7-9-18(32)10-8-17/h2-13H,14-15H2,1H3,(H,34,36).
What are the key properties of 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea?
1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea has a molecular weight of 668.19 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-dibromo-2-(4-fluorophenyl)-3-pyridinyl]methyl]-3-(2,6-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 23532584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).