tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate

C26H35FN2O4 — CID 136509415

IUPACtert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3cccc(CF)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C26H35FN2O4/c1-5-6-14-32-22-21(24(31)33-25(2,3)4)28-20(29-23(22)30)16-26(12-7-8-13-26)19-11-9-10-18(15-19)17-27/h9-11,15H,5-8,12-14,16-17H2,1-4H3,(H,28,29,30)
InChIKeyCPZGNAAXYDDPQW-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate

tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136509415) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136509415
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Nametert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3cccc(CF)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C26H35FN2O4/c1-5-6-14-32-22-21(24(31)33-25(2,3)4)28-20(29-23(22)30)16-26(12-7-8-13-26)19-11-9-10-18(15-19)17-27/h9-11,15H,5-8,12-14,16-17H2,1-4H3,(H,28,29,30)
InChIKeyCPZGNAAXYDDPQW-UHFFFAOYSA-N
XLogP5.43
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 136509415) is tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3cccc(CF)c3)CCCC2)[nH]c1=O.
What is the InChIKey of tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is CPZGNAAXYDDPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-5-6-14-32-22-21(24(31)33-25(2,3)4)28-20(29-23(22)30)16-26(12-7-8-13-26)19-11-9-10-18(15-19)17-27/h9-11,15H,5-8,12-14,16-17H2,1-4H3,(H,28,29,30).
What are the key properties of tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).