1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea

C17H15BrN2O2 — CID 135071700

IUPAC1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea
SMILESC#Cc1cc(C)cc(Br)c1NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H15BrN2O2/c1-4-12-9-11(2)10-15(18)16(12)20-17(21)19-13-5-7-14(22-3)8-6-13/h1,5-10H,2-3H3,(H2,19,20,21)
InChIKeyYYOMLLRQEGPFIG-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.39
Rot. Bonds3

About 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea

1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea (PubChem CID 135071700) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea
PubChem CID135071700
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea
SMILESC#Cc1cc(C)cc(Br)c1NC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H15BrN2O2/c1-4-12-9-11(2)10-15(18)16(12)20-17(21)19-13-5-7-14(22-3)8-6-13/h1,5-10H,2-3H3,(H2,19,20,21)
InChIKeyYYOMLLRQEGPFIG-UHFFFAOYSA-N
XLogP4.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4,6-difluorophenyl)-3-(4-methoxyphenyl)urea
CID 2209375
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 17267979
1-(5-bromo-2-methylphenyl)-3-(4-methoxyphenyl)urea
CID 43806631
1-(4-amino-2-bromophenyl)-3-(4-methoxyphenyl)urea
CID 43551408
1-(3-ethylpent-1-yn-3-yl)-3-(4-methoxyphenyl)urea
CID 971215
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
1-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-(4-methoxyphenyl)urea
CID 122356489
1-(4-methoxyphenyl)-3-[5-[[2-[(4-methoxyphenyl)carbamoylamino]-1H-benzimidazol-5-yl]oxy]-1H-benzimidazol-2-yl]urea
CID 142774083
1-(2,4-dichloro-7-hydroxynaphthalen-1-yl)-3-(4-methoxyphenyl)urea
CID 91210833
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea (CID 135071700) is 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea is C#Cc1cc(C)cc(Br)c1NC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea?
The InChIKey is YYOMLLRQEGPFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-4-12-9-11(2)10-15(18)16(12)20-17(21)19-13-5-7-14(22-3)8-6-13/h1,5-10H,2-3H3,(H2,19,20,21).
What are the key properties of 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea?
1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea has a molecular weight of 359.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-ethynyl-4-methylphenyl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 135071700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).