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

C26H33F3N2O4 — CID 136509398

IUPACtert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C26H33F3N2O4/c1-5-6-15-34-21-20(23(33)35-24(2,3)4)30-19(31-22(21)32)16-25(13-7-8-14-25)17-9-11-18(12-10-17)26(27,28)29/h9-12H,5-8,13-16H2,1-4H3,(H,30,31,32)
InChIKeyAUEOGCRUWBYEJM-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.98
Rot. Bonds8

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

tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate (PubChem CID 136509398) has the molecular formula C26H33F3N2O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
PubChem CID136509398
Molecular FormulaC26H33F3N2O4
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Nametert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O
InChIInChI=1S/C26H33F3N2O4/c1-5-6-15-34-21-20(23(33)35-24(2,3)4)30-19(31-22(21)32)16-25(13-7-8-14-25)17-9-11-18(12-10-17)26(27,28)29/h9-12H,5-8,13-16H2,1-4H3,(H,30,31,32)
InChIKeyAUEOGCRUWBYEJM-UHFFFAOYSA-N
XLogP5.98
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.98
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-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate (CID 136509398) is tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)nc(CC2(c3ccc(C(F)(F)F)cc3)CCCC2)[nH]c1=O.
What is the InChIKey of tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate?
The InChIKey is AUEOGCRUWBYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N2O4/c1-5-6-15-34-21-20(23(33)35-24(2,3)4)30-19(31-22(21)32)16-25(13-7-8-14-25)17-9-11-18(12-10-17)26(27,28)29/h9-12H,5-8,13-16H2,1-4H3,(H,30,31,32).
What are the key properties of tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate?
tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butoxy-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).