1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea

C16H15BrFN5O3 — CID 68641111

IUPAC1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(C(=O)NNC(=O)c2ccc(F)cc2)c(Br)cn1
InChIInChI=1S/C16H15BrFN5O3/c1-2-19-16(26)21-13-7-11(12(17)8-20-13)15(25)23-22-14(24)9-3-5-10(18)6-4-9/h3-8H,2H2,1H3,(H,22,24)(H,23,25)(H2,19,20,21,26)
InChIKeyATBVRZLYLCRLKW-UHFFFAOYSA-N
MW424.23 g/mol
LogP2.20
Rot. Bonds4

About 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea

1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea (PubChem CID 68641111) has the molecular formula C16H15BrFN5O3 and a molecular weight of 424.23 g/mol. Its IUPAC name is 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea
PubChem CID68641111
Molecular FormulaC16H15BrFN5O3
Molecular Weight424.23 g/mol
Exact Mass423.03
IUPAC Name1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(C(=O)NNC(=O)c2ccc(F)cc2)c(Br)cn1
InChIInChI=1S/C16H15BrFN5O3/c1-2-19-16(26)21-13-7-11(12(17)8-20-13)15(25)23-22-14(24)9-3-5-10(18)6-4-9/h3-8H,2H2,1H3,(H,22,24)(H,23,25)(H2,19,20,21,26)
InChIKeyATBVRZLYLCRLKW-UHFFFAOYSA-N
XLogP2.20
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
CID 67057414
methyl 2-[[6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-4-carboxylate
CID 118712299
1-(5-bromo-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 108867750
1-[5-bromo-4-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]-3-ethylurea
CID 141248026
4-fluoro-N-[5-(3-methylanilino)-2-pyridinyl]benzamide
CID 113031425
4-fluoro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116786641
N'-(4-bromobenzoyl)-4-fluorobenzohydrazide
CID 2709679
4-anilino-N-(3,5-difluorophenyl)-6-(ethylcarbamoylamino)pyridine-3-carboxamide
CID 71621638
1-(5-bromo-4-methyl-2-pyridinyl)-3-butylurea
CID 79729127
N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-3-methylbenzamide
CID 79733912
4-[[[(4-fluorobenzoyl)amino]carbamoylamino]methyl]-N,N-dimethylbenzamide
CID 87003303
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 4629070

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea (CID 68641111) is 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(C(=O)NNC(=O)c2ccc(F)cc2)c(Br)cn1.
What is the InChIKey of 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea?
The InChIKey is ATBVRZLYLCRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O3/c1-2-19-16(26)21-13-7-11(12(17)8-20-13)15(25)23-22-14(24)9-3-5-10(18)6-4-9/h3-8H,2H2,1H3,(H,22,24)(H,23,25)(H2,19,20,21,26).
What are the key properties of 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea?
1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea has a molecular weight of 424.23 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[[(4-fluorobenzoyl)amino]carbamoyl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 68641111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).