1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea

C12H11BrN4O — CID 108897086

IUPAC1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H11BrN4O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,14H2,(H2,15,16,17,18)
InChIKeyPOGKCVJMNFEFJS-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.07
Rot. Bonds2

About 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea

1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea (PubChem CID 108897086) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
PubChem CID108897086
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea
SMILESNc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C12H11BrN4O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,14H2,(H2,15,16,17,18)
InChIKeyPOGKCVJMNFEFJS-UHFFFAOYSA-N
XLogP3.07
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-(5-bromo-2-pyridinyl)-3-(4-methylsulfanylphenyl)urea
CID 4525205
(Z)-N-(4-aminophenyl)-3-[(5-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108818266
1-(5-bromo-2-pyridinyl)-3-ethenylurea
CID 108909365
2-amino-N-(5-bromo-2-pyridinyl)benzamide
CID 13348356
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
1-(5-bromo-2-pyridinyl)-3-(1,2-oxazol-5-yl)urea
CID 108814254
N-(5-bromo-2-pyridinyl)-5-hydrazinylpyridine-2-carboxamide
CID 104642521
1-(5-bromo-2-pyridinyl)-3-thiophen-2-ylurea
CID 20886027
1-[6-(4-bromoanilino)-3-pyridinyl]-3-phenylurea
CID 113019226
1-(5-bromo-2-pyridinyl)-3-(furan-2-yl)urea
CID 108868656
5-amino-N-(5-bromo-2-pyridinyl)-2-(dimethylamino)benzamide
CID 61095320

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea (CID 108897086) is 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea is Nc1ccc(NC(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea?
The InChIKey is POGKCVJMNFEFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-8-1-6-11(15-7-8)17-12(18)16-10-4-2-9(14)3-5-10/h1-7H,14H2,(H2,15,16,17,18).
What are the key properties of 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea?
1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea has a molecular weight of 307.15 g/mol, XLogP of 3.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(5-bromo-2-pyridinyl)urea is sourced from PubChem (CID 108897086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).