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

C22H20F2N2O4 — CID 136509312

IUPAC5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C22H20F2N2O4/c1-2-3-11-30-20-19(22(28)29)25-17(26-21(20)27)12-13-7-4-5-8-14(13)15-9-6-10-16(23)18(15)24/h4-10H,2-3,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyLCNVSXRVIHZTDZ-UHFFFAOYSA-N
MW414.41 g/mol
LogP4.18
Rot. Bonds8

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

5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 136509312) has the molecular formula C22H20F2N2O4 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID136509312
Molecular FormulaC22H20F2N2O4
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCCCCOc1c(C(=O)O)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C22H20F2N2O4/c1-2-3-11-30-20-19(22(28)29)25-17(26-21(20)27)12-13-7-4-5-8-14(13)15-9-6-10-16(23)18(15)24/h4-10H,2-3,11-12H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyLCNVSXRVIHZTDZ-UHFFFAOYSA-N
XLogP4.18
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 136509312) is 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is CCCCOc1c(C(=O)O)nc(Cc2ccccc2-c2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is LCNVSXRVIHZTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4/c1-2-3-11-30-20-19(22(28)29)25-17(26-21(20)27)12-13-7-4-5-8-14(13)15-9-6-10-16(23)18(15)24/h4-10H,2-3,11-12H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid?
5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 414.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[[2-(2,3-difluorophenyl)phenyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 136509312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).