1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea

C13H12BrN3O — CID 115268322

IUPAC1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C13H12BrN3O/c1-17(12-8-7-10(14)9-15-12)13(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)
InChIKeyOTZSCVGRWPKNOM-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.51
Rot. Bonds2

About 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea

1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea (PubChem CID 115268322) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea
PubChem CID115268322
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea
SMILESCN(C(=O)Nc1ccccc1)c1ccc(Br)cn1
InChIInChI=1S/C13H12BrN3O/c1-17(12-8-7-10(14)9-15-12)13(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)
InChIKeyOTZSCVGRWPKNOM-UHFFFAOYSA-N
XLogP3.51
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-(5-bromo-2-pyridinyl)-N-methylcarbamate
CID 115268324
N-(5-bromo-2-pyridinyl)-N,2,2-trimethylpropanamide
CID 115268287
N-(5-bromo-2-pyridinyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 115268319
N-(5-bromo-2-pyridinyl)-N-methyl-2-pyridin-2-ylacetamide
CID 115274152
N-(5-bromo-2-pyridinyl)-2-(4-ethylphenyl)-N-methylacetamide
CID 115274145
N-(5-bromo-2-pyridinyl)-4-chloro-N-methylbenzamide
CID 115268312
N-(5-bromo-2-pyridinyl)-N-methylcyclohexanecarboxamide
CID 115268285
N-(5-bromo-2-pyridinyl)-N,4-dimethylpentanamide
CID 115274143
1-chloro-1-methyl-3-phenylurea
CID 173170547
3-[4-(1-aminoethyl)phenyl]-1-methyl-1-pyridin-2-ylurea
CID 61341441
5-(N-methylanilino)-N-phenylpyrazine-2-carboxamide
CID 109289424
2-(4-bromophenyl)-N-[6-(N-methylanilino)-3-pyridinyl]acetamide
CID 113016501

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea (CID 115268322) is 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea is CN(C(=O)Nc1ccccc1)c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea?
The InChIKey is OTZSCVGRWPKNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-17(12-8-7-10(14)9-15-12)13(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18).
What are the key properties of 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea?
1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea has a molecular weight of 306.16 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-1-methyl-3-phenylurea is sourced from PubChem (CID 115268322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).