1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea

C13H12BrN3O — CID 15989485

IUPAC1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O/c1-9-3-2-4-12(15-9)17-13(18)16-11-7-5-10(14)6-8-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyMVTNVUJRJAIXDU-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.80
Rot. Bonds2

About 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea

1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea (PubChem CID 15989485) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea
PubChem CID15989485
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(Br)cc2)n1
InChIInChI=1S/C13H12BrN3O/c1-9-3-2-4-12(15-9)17-13(18)16-11-7-5-10(14)6-8-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyMVTNVUJRJAIXDU-UHFFFAOYSA-N
XLogP3.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea?
The IUPAC name of 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea (CID 15989485) is 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea?
The canonical SMILES for 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea is Cc1cccc(NC(=O)Nc2ccc(Br)cc2)n1.
What is the InChIKey of 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea?
The InChIKey is MVTNVUJRJAIXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-9-3-2-4-12(15-9)17-13(18)16-11-7-5-10(14)6-8-11/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea?
1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea has a molecular weight of 306.16 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(6-methyl-2-pyridinyl)urea is sourced from PubChem (CID 15989485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).