1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea

C13H9Cl2F2N3O2 — CID 156854528

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc(F)cc(F)c1CO
InChIInChI=1S/C13H9Cl2F2N3O2/c14-11-3-7(4-12(15)20-11)18-13(22)19-10-2-6(16)1-9(17)8(10)5-21/h1-4,21H,5H2,(H2,18,19,20,22)
InChIKeyYADCVWRSKWXCIF-UHFFFAOYSA-N
MW348.14 g/mol
LogP3.80
Rot. Bonds3

About 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea

1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea (PubChem CID 156854528) has the molecular formula C13H9Cl2F2N3O2 and a molecular weight of 348.14 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
PubChem CID156854528
Molecular FormulaC13H9Cl2F2N3O2
Molecular Weight348.14 g/mol
Exact Mass347.00
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
SMILESO=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc(F)cc(F)c1CO
InChIInChI=1S/C13H9Cl2F2N3O2/c14-11-3-7(4-12(15)20-11)18-13(22)19-10-2-6(16)1-9(17)8(10)5-21/h1-4,21H,5H2,(H2,18,19,20,22)
InChIKeyYADCVWRSKWXCIF-UHFFFAOYSA-N
XLogP3.80
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dichlorophenyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea
CID 166747549
1-[3,5-dichloro-2-(hydroxymethyl)phenyl]-3-(3-fluoro-5-methoxyphenyl)urea
CID 156854733
1-(3-bromo-5-fluorophenyl)-3-[3-chloro-2-(hydroxymethyl)phenyl]urea
CID 156854541
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-[3-chloro-2-(2-hydroxyethyl)phenyl]-3-(3,5-difluorophenyl)urea
CID 156854357
1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
1-(3-bromophenyl)-3-[3-fluoro-2-(hydroxymethyl)phenyl]urea
CID 156854728
1-(3,5-dichloroanilino)-3-(2,6-dichloro-4-pyridinyl)urea
CID 2781839
2-chloro-N-[(2,3,5-trifluorophenyl)carbamoyl]acetamide
CID 62814110
1-(2,6-dichloro-4-pyridinyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3692964
4-chloro-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-N-(3-hydroxypropyl)benzamide
CID 166747486

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea (CID 156854528) is 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea is O=C(Nc1cc(Cl)nc(Cl)c1)Nc1cc(F)cc(F)c1CO.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea?
The InChIKey is YADCVWRSKWXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F2N3O2/c14-11-3-7(4-12(15)20-11)18-13(22)19-10-2-6(16)1-9(17)8(10)5-21/h1-4,21H,5H2,(H2,18,19,20,22).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea has a molecular weight of 348.14 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[3,5-difluoro-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 156854528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).