1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one

C20H31FN2O — CID 70445156

IUPAC1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one
SMILESCCCCCc1cnc(CC(F)C2CCC(C(=O)CC)CC2)nc1
InChIInChI=1S/C20H31FN2O/c1-3-5-6-7-15-13-22-20(23-14-15)12-18(21)16-8-10-17(11-9-16)19(24)4-2/h13-14,16-18H,3-12H2,1-2H3
InChIKeyHAMCNBUCHKIHJA-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.88
Rot. Bonds9

About 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one

1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one (PubChem CID 70445156) has the molecular formula C20H31FN2O and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one
PubChem CID70445156
Molecular FormulaC20H31FN2O
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Name1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one
SMILESCCCCCc1cnc(CC(F)C2CCC(C(=O)CC)CC2)nc1
InChIInChI=1S/C20H31FN2O/c1-3-5-6-7-15-13-22-20(23-14-15)12-18(21)16-8-10-17(11-9-16)19(24)4-2/h13-14,16-18H,3-12H2,1-2H3
InChIKeyHAMCNBUCHKIHJA-UHFFFAOYSA-N
XLogP4.88
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one?
The IUPAC name of 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one (CID 70445156) is 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one is CCCCCc1cnc(CC(F)C2CCC(C(=O)CC)CC2)nc1.
What is the InChIKey of 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one?
The InChIKey is HAMCNBUCHKIHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O/c1-3-5-6-7-15-13-22-20(23-14-15)12-18(21)16-8-10-17(11-9-16)19(24)4-2/h13-14,16-18H,3-12H2,1-2H3.
What are the key properties of 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one?
1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one has a molecular weight of 334.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-fluoro-2-(5-pentylpyrimidin-2-yl)ethyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 70445156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).