1-benzyl-3-(6-bromo-3-pyridinyl)urea

C13H12BrN3O — CID 110605118

IUPAC1-benzyl-3-(6-bromo-3-pyridinyl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Br)nc1
InChIInChI=1S/C13H12BrN3O/c14-12-7-6-11(9-15-12)17-13(18)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18)
InChIKeyDXZPVHNKBGVXSH-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.17
Rot. Bonds3

About 1-benzyl-3-(6-bromo-3-pyridinyl)urea

1-benzyl-3-(6-bromo-3-pyridinyl)urea (PubChem CID 110605118) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-benzyl-3-(6-bromo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(6-bromo-3-pyridinyl)urea
PubChem CID110605118
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-benzyl-3-(6-bromo-3-pyridinyl)urea
SMILESO=C(NCc1ccccc1)Nc1ccc(Br)nc1
InChIInChI=1S/C13H12BrN3O/c14-12-7-6-11(9-15-12)17-13(18)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18)
InChIKeyDXZPVHNKBGVXSH-UHFFFAOYSA-N
XLogP3.17
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(5-bromopyrazin-2-yl)urea
CID 107653654
1-(4-anilinophenyl)-3-benzylurea
CID 24664594
1-benzyl-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 60577464
1-benzyl-3-(4-methylidenearsanylphenyl)urea
CID 158613945
5-(benzylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158025
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
1-benzyl-3-[4-(methanesulfonamido)phenyl]urea
CID 32521055
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
1-(1,3-benzoxazol-5-yl)-3-benzylurea
CID 110748624
N-(6-bromo-3-pyridinyl)-3-phenoxypropanamide
CID 110605094
1-benzyl-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea
CID 53014321
N-[4-(benzylcarbamoylamino)phenyl]-3-methylbutanamide
CID 32537851

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-bromo-3-pyridinyl)urea?
The IUPAC name of 1-benzyl-3-(6-bromo-3-pyridinyl)urea (CID 110605118) is 1-benzyl-3-(6-bromo-3-pyridinyl)urea.
What is the SMILES notation for 1-benzyl-3-(6-bromo-3-pyridinyl)urea?
The canonical SMILES for 1-benzyl-3-(6-bromo-3-pyridinyl)urea is O=C(NCc1ccccc1)Nc1ccc(Br)nc1.
What is the InChIKey of 1-benzyl-3-(6-bromo-3-pyridinyl)urea?
The InChIKey is DXZPVHNKBGVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-12-7-6-11(9-15-12)17-13(18)16-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18).
What are the key properties of 1-benzyl-3-(6-bromo-3-pyridinyl)urea?
1-benzyl-3-(6-bromo-3-pyridinyl)urea has a molecular weight of 306.16 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-bromo-3-pyridinyl)urea is sourced from PubChem (CID 110605118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).