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

C26H28F2N2O4 — CID 136509305

IUPACtert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C26H28F2N2O4/c1-5-6-14-33-23-22(25(32)34-26(2,3)4)29-20(30-24(23)31)15-16-10-7-8-11-17(16)18-12-9-13-19(27)21(18)28/h7-13H,5-6,14-15H2,1-4H3,(H,29,30,31)
InChIKeyKUPSAWCXJSHPJF-UHFFFAOYSA-N
MW470.52 g/mol
LogP5.44
Rot. Bonds8

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

tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136509305) has the molecular formula C26H28F2N2O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136509305
Molecular FormulaC26H28F2N2O4
Molecular Weight470.52 g/mol
Exact Mass470.20
IUPAC Nametert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C26H28F2N2O4/c1-5-6-14-33-23-22(25(32)34-26(2,3)4)29-20(30-24(23)31)15-16-10-7-8-11-17(16)18-12-9-13-19(27)21(18)28/h7-13H,5-6,14-15H2,1-4H3,(H,29,30,31)
InChIKeyKUPSAWCXJSHPJF-UHFFFAOYSA-N
XLogP5.44
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509415
tert-butyl 2-[[1-(4-bromophenyl)cyclopentyl]methyl]-5-butoxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509346
5-butoxy-6-oxo-2-[(3-phenyl-2-pyridinyl)methyl]-1H-pyrimidine-4-carboxylic acid
CID 136509331
tert-butyl 2-bromo-5-(2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 133056061
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 67214941
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087
5-butoxy-N-cyclopropyl-N-(2-hydroxyethyl)-2-[(1-naphthalen-1-ylcyclopentyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136509373
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-[(2-fluorophenyl)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217599
4-(2,3-difluorophenyl)-3-fluoro-1H-pyridin-2-one
CID 118852455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 136509305) is tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate is CCCCOc1c(C(=O)OC(C)(C)C)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is KUPSAWCXJSHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O4/c1-5-6-14-33-23-22(25(32)34-26(2,3)4)29-20(30-24(23)31)15-16-10-7-8-11-17(16)18-12-9-13-19(27)21(18)28/h7-13H,5-6,14-15H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate?
tert-butyl 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 470.52 g/mol, XLogP of 5.44, 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-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).