1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea

C12H7BrClF2N3O — CID 150628021

IUPAC1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H7BrClF2N3O/c13-11-8(15)3-7(4-9(11)16)19-12(20)18-6-1-2-17-10(14)5-6/h1-5H,(H2,17,18,19,20)
InChIKeyIXHIHPRFILAXQA-UHFFFAOYSA-N
MW362.56 g/mol
LogP4.42
Rot. Bonds2

About 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea

1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea (PubChem CID 150628021) has the molecular formula C12H7BrClF2N3O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea
PubChem CID150628021
Molecular FormulaC12H7BrClF2N3O
Molecular Weight362.56 g/mol
Exact Mass360.94
IUPAC Name1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea
SMILESO=C(Nc1ccnc(Cl)c1)Nc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H7BrClF2N3O/c13-11-8(15)3-7(4-9(11)16)19-12(20)18-6-1-2-17-10(14)5-6/h1-5H,(H2,17,18,19,20)
InChIKeyIXHIHPRFILAXQA-UHFFFAOYSA-N
XLogP4.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The IUPAC name of 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea (CID 150628021) is 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea.
What is the SMILES notation for 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The canonical SMILES for 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea is O=C(Nc1ccnc(Cl)c1)Nc1cc(F)c(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
The InChIKey is IXHIHPRFILAXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF2N3O/c13-11-8(15)3-7(4-9(11)16)19-12(20)18-6-1-2-17-10(14)5-6/h1-5H,(H2,17,18,19,20).
What are the key properties of 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea?
1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea has a molecular weight of 362.56 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-difluorophenyl)-3-(2-chloro-4-pyridinyl)urea is sourced from PubChem (CID 150628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).