3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

C21H19BrClN3O — CID 1057498

IUPAC3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccccc1Cl
InChIInChI=1S/C21H19BrClN3O/c22-17-8-10-19(11-9-17)25-21(27)26(14-12-18-6-3-4-13-24-18)15-16-5-1-2-7-20(16)23/h1-11,13H,12,14-15H2,(H,25,27)
InChIKeyVKVVTNYKBSZBOF-UHFFFAOYSA-N
MW444.76 g/mol
LogP5.77
Rot. Bonds6

About 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea

3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (PubChem CID 1057498) has the molecular formula C21H19BrClN3O and a molecular weight of 444.76 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
PubChem CID1057498
Molecular FormulaC21H19BrClN3O
Molecular Weight444.76 g/mol
Exact Mass443.04
IUPAC Name3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea
SMILESO=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccccc1Cl
InChIInChI=1S/C21H19BrClN3O/c22-17-8-10-19(11-9-17)25-21(27)26(14-12-18-6-3-4-13-24-18)15-16-5-1-2-7-20(16)23/h1-11,13H,12,14-15H2,(H,25,27)
InChIKeyVKVVTNYKBSZBOF-UHFFFAOYSA-N
XLogP5.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea (CID 1057498) is 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is O=C(Nc1ccc(Br)cc1)N(CCc1ccccn1)Cc1ccccc1Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
The InChIKey is VKVVTNYKBSZBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O/c22-17-8-10-19(11-9-17)25-21(27)26(14-12-18-6-3-4-13-24-18)15-16-5-1-2-7-20(16)23/h1-11,13H,12,14-15H2,(H,25,27).
What are the key properties of 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea?
3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea has a molecular weight of 444.76 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[(2-chlorophenyl)methyl]-1-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 1057498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).