5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid

C22H25F3N2O4 — CID 136509425

IUPAC5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C22H25F3N2O4/c1-2-3-11-31-18-17(20(29)30)26-16(27-19(18)28)13-21(9-4-5-10-21)14-7-6-8-15(12-14)22(23,24)25/h6-8,12H,2-5,9-11,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJCBVOBZORVOXBR-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.72
Rot. Bonds8

About 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid

5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509425) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
PubChem CID136509425
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O
InChIInChI=1S/C22H25F3N2O4/c1-2-3-11-31-18-17(20(29)30)26-16(27-19(18)28)13-21(9-4-5-10-21)14-7-6-8-15(12-14)22(23,24)25/h6-8,12H,2-5,9-11,13H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyJCBVOBZORVOXBR-UHFFFAOYSA-N
XLogP4.72
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-amino-3-butoxy-4-oxo-4-[3-[1-[4-(trifluoromethyl)phenyl]cyclopentyl]prop-1-en-2-ylamino]but-2-enoic acid
CID 90290058
5-Benzyloxy-6-hydroxy-2-[1-(4-trifluoromethyl-phenyl)-cyclopentylmethyl]-pyrimidine-4-carboxylic acid
CID 136348566
5-Benzyloxy-6-hydroxy-2-[1-(4-trifluoromethyl-phenyl)-cyclopentylmethyl]-pyrimidine-4-carboxylic acid tert-butyl ester
CID 136348567
5-(Benzyloxy)-2-((1-(3,5-bis(trifluoromethyl)phenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylic acid
CID 136348641
Tert-butyl 5-(benzyloxy)-2-((1-(3,5-bis(trifluoromethyl)phenyl)cyclopentyl)methyl)-6-hydroxypyrimidine-4-carboxylate
CID 136348642
5-(Benzyloxy)-6-hydroxy-2-((1-(3-(trifluoromethyl)phenyl)cyclopentyl)methyl)pyrimidine-4-carboxylic acid
CID 136348645
tert-Butyl 5-(benzyloxy)-6-hydroxy-2-((1-(3-(trifluoromethyl)phenyl)cyclo-pentyl)methyl)pyrimidine-4-carboxylate
CID 136348646
tert-butyl 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylate
CID 136493878
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopentyl]methyl]-5-butoxy-N-(2-hydroxyethyl)-6-oxo-N-propan-2-yl-1H-pyrimidine-4-carboxamide
CID 136493887
2-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509170
5-methyl-6-oxo-2-[[1-[4-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509278
tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 136509281

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid (CID 136509425) is 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(CC2(c3cccc(C(F)(F)F)c3)CCCC2)[nH]c1=O.
What is the InChIKey of 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid?
The InChIKey is JCBVOBZORVOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-2-3-11-31-18-17(20(29)30)26-16(27-19(18)28)13-21(9-4-5-10-21)14-7-6-8-15(12-14)22(23,24)25/h6-8,12H,2-5,9-11,13H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid?
5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid has a molecular weight of 438.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-oxo-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).