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

C19H21FN2O2 — CID 20717074

IUPAC[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)nc1
InChIInChI=1S/C19H21FN2O2/c1-12-3-5-14(6-4-12)19(23)24-17-8-7-15(9-16(17)20)18-21-10-13(2)11-22-18/h7-12,14H,3-6H2,1-2H3
InChIKeyYGEWUPTZSGMFMK-UHFFFAOYSA-N
MW328.39 g/mol
LogP4.32
Rot. Bonds3

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

[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 20717074) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
PubChem CID20717074
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Name[2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate
SMILESCc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)nc1
InChIInChI=1S/C19H21FN2O2/c1-12-3-5-14(6-4-12)19(23)24-17-8-7-15(9-16(17)20)18-21-10-13(2)11-22-18/h7-12,14H,3-6H2,1-2H3
InChIKeyYGEWUPTZSGMFMK-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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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate (CID 20717074) is [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate is Cc1cnc(-c2ccc(OC(=O)C3CCC(C)CC3)c(F)c2)nc1.
What is the InChIKey of [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is YGEWUPTZSGMFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-12-3-5-14(6-4-12)19(23)24-17-8-7-15(9-16(17)20)18-21-10-13(2)11-22-18/h7-12,14H,3-6H2,1-2H3.
What are the key properties of [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate?
[2-fluoro-4-(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 [2-fluoro-4-(5-methylpyrimidin-2-yl)phenyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 20717074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).