3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid

C21H18F2N2O4 — CID 21089196

IUPAC3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)O)ccc2C)c1=O
InChIInChI=1S/C21H18F2N2O4/c1-3-16-19(29-10-14-6-7-15(22)9-17(14)23)24-11-25(20(16)26)18-8-13(21(27)28)5-4-12(18)2/h4-9,11H,3,10H2,1-2H3,(H,27,28)
InChIKeyNOHNEORPFLTXNH-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.66
Rot. Bonds6

About 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid

3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (PubChem CID 21089196) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
PubChem CID21089196
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)O)ccc2C)c1=O
InChIInChI=1S/C21H18F2N2O4/c1-3-16-19(29-10-14-6-7-15(22)9-17(14)23)24-11-25(20(16)26)18-8-13(21(27)28)5-4-12(18)2/h4-9,11H,3,10H2,1-2H3,(H,27,28)
InChIKeyNOHNEORPFLTXNH-UHFFFAOYSA-N
XLogP3.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (CID 21089196) is 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)O)ccc2C)c1=O.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The InChIKey is NOHNEORPFLTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-3-16-19(29-10-14-6-7-15(22)9-17(14)23)24-11-25(20(16)26)18-8-13(21(27)28)5-4-12(18)2/h4-9,11H,3,10H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid has a molecular weight of 400.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methoxy]-5-ethyl-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 21089196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).