1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea

C12H14FN3O — CID 75506417

IUPAC1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccncc1F)NC1C=CCCC1
InChIInChI=1S/C12H14FN3O/c13-10-8-14-7-6-11(10)16-12(17)15-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H2,14,15,16,17)
InChIKeyCXUBEYJNNLBUGM-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.45
Rot. Bonds2

About 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea

1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea (PubChem CID 75506417) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea
PubChem CID75506417
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea
SMILESO=C(Nc1ccncc1F)NC1C=CCCC1
InChIInChI=1S/C12H14FN3O/c13-10-8-14-7-6-11(10)16-12(17)15-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H2,14,15,16,17)
InChIKeyCXUBEYJNNLBUGM-UHFFFAOYSA-N
XLogP2.45
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylsulfanylcyclopentyl)-3-(3-fluoro-4-pyridinyl)urea
CID 75506436
1-(3-fluoro-4-pyridinyl)-3-[(1S,3R)-3-methylsulfanylcyclohexyl]urea
CID 99854851
1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea
CID 97000997
N-(3-fluoro-4-pyridinyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 107595584
1-(3-fluoro-4-pyridinyl)-3-(1-methylcyclobutyl)urea
CID 75506441
2,2-difluoro-N-(3-fluoro-4-pyridinyl)acetamide
CID 107595585
1-[(1R)-cyclohex-2-en-1-yl]-3-(2-methyl-4-pyrimidin-2-yloxyphenyl)urea
CID 97224040
1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxan-3-yl]-3-(3-fluoro-4-pyridinyl)urea
CID 128993229
N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 103886195
1-cyclohex-2-en-1-yl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71920717
1-(3-fluoro-4-pyridinyl)-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 75506392
N-(3-fluoro-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 107595057

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea?
The IUPAC name of 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea (CID 75506417) is 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea.
What is the SMILES notation for 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea?
The canonical SMILES for 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea is O=C(Nc1ccncc1F)NC1C=CCCC1.
What is the InChIKey of 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea?
The InChIKey is CXUBEYJNNLBUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-10-8-14-7-6-11(10)16-12(17)15-9-4-2-1-3-5-9/h2,4,6-9H,1,3,5H2,(H2,14,15,16,17).
What are the key properties of 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea?
1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea has a molecular weight of 235.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea is sourced from PubChem (CID 75506417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).