[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate

C19H21FN2O2 — CID 20730961

IUPAC[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)nc1F
InChIInChI=1S/C19H21FN2O2/c1-12-3-5-15(6-4-12)19(23)24-16-9-7-14(8-10-16)18-21-11-13(2)17(20)22-18/h7-12,15H,3-6H2,1-2H3
InChIKeyXILOAVUMABXCFX-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.32
Rot. Bonds3

About [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate

[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 20730961) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID20730961
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)nc1F
InChIInChI=1S/C19H21FN2O2/c1-12-3-5-15(6-4-12)19(23)24-16-9-7-14(8-10-16)18-21-11-13(2)17(20)22-18/h7-12,15H,3-6H2,1-2H3
InChIKeyXILOAVUMABXCFX-UHFFFAOYSA-N
XLogP4.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-methylcyclohexane-1-carboxylate
CID 90858255
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
[4-(3,4-dimethylphenyl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 23516334
[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
CID 20717074
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
ethene;[4-[2-(4-methylphenyl)ethynyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 54498488
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
(6-fluoro-3-pyridinyl) 4-propylcyclohexane-1-carboxylate
CID 19765611
(3,4-difluorophenyl) 4-methylbenzoate;(3,4-difluorophenyl) 4-methylcyclohexane-1-carboxylate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)benzoate;(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;(4-fluorophenyl) 4-methylbenzoate;(4-fluorophenyl) 4-methylcyclohexane-1-carboxylate;(4-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;(4-fluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-[4-(4-fluorophenyl)phenyl]-5-methylpyrimidine;(3,4,5-trifluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 157357893
[4-(4-methylcyclohexyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-methyl-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 159874252

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate (CID 20730961) is [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate is Cc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)cc2)nc1F.
What is the InChIKey of [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is XILOAVUMABXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-12-3-5-15(6-4-12)19(23)24-16-9-7-14(8-10-16)18-21-11-13(2)17(20)22-18/h7-12,15H,3-6H2,1-2H3.
What are the key properties of [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
[4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20730961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).