1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea

C20H19Cl2FN4O — CID 69299846

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea
SMILESCc1cn(-c2ccc(N(C)C(=O)N(C)Cc3ccc(Cl)cc3Cl)cc2F)cn1
InChIInChI=1S/C20H19Cl2FN4O/c1-13-10-27(12-24-13)19-7-6-16(9-18(19)23)26(3)20(28)25(2)11-14-4-5-15(21)8-17(14)22/h4-10,12H,11H2,1-3H3
InChIKeyGBWJKDOVDXKQAR-UHFFFAOYSA-N
MW421.30 g/mol
LogP5.31
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea

1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea (PubChem CID 69299846) has the molecular formula C20H19Cl2FN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea
PubChem CID69299846
Molecular FormulaC20H19Cl2FN4O
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea
SMILESCc1cn(-c2ccc(N(C)C(=O)N(C)Cc3ccc(Cl)cc3Cl)cc2F)cn1
InChIInChI=1S/C20H19Cl2FN4O/c1-13-10-27(12-24-13)19-7-6-16(9-18(19)23)26(3)20(28)25(2)11-14-4-5-15(21)8-17(14)22/h4-10,12H,11H2,1-3H3
InChIKeyGBWJKDOVDXKQAR-UHFFFAOYSA-N
XLogP5.31
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.30
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 1397021
CID 1397021
CID 44384976
CID 44384976
CID 137633564
CID 137633564
CID 137647599
CID 137647599
CID 168291196
CID 168291196
CID 49839033
CID 49839033
CID 53378729
CID 53378729
CID 134807898
CID 134807898
CID 66897597
CID 66897597
CID 66897722
CID 66897722
CID 134330431
CID 134330431
CID 134330482
CID 134330482

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea (CID 69299846) is 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea is Cc1cn(-c2ccc(N(C)C(=O)N(C)Cc3ccc(Cl)cc3Cl)cc2F)cn1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea?
The InChIKey is GBWJKDOVDXKQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN4O/c1-13-10-27(12-24-13)19-7-6-16(9-18(19)23)26(3)20(28)25(2)11-14-4-5-15(21)8-17(14)22/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea?
1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea has a molecular weight of 421.30 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-dimethylurea is sourced from PubChem (CID 69299846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).