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

C19H14F2N2O4 — CID 21088985

IUPAC3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C19H14F2N2O4/c1-11-2-3-12(19(25)26)6-16(11)23-10-22-17(8-18(23)24)27-9-13-4-5-14(20)7-15(13)21/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyPNYVFUMHNPBYTE-UHFFFAOYSA-N
MW372.33 g/mol
LogP3.10
Rot. Bonds5

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

3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (PubChem CID 21088985) has the molecular formula C19H14F2N2O4 and a molecular weight of 372.33 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
PubChem CID21088985
Molecular FormulaC19H14F2N2O4
Molecular Weight372.33 g/mol
Exact Mass372.09
IUPAC Name3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc(OCc2ccc(F)cc2F)cc1=O
InChIInChI=1S/C19H14F2N2O4/c1-11-2-3-12(19(25)26)6-16(11)23-10-22-17(8-18(23)24)27-9-13-4-5-14(20)7-15(13)21/h2-8,10H,9H2,1H3,(H,25,26)
InChIKeyPNYVFUMHNPBYTE-UHFFFAOYSA-N
XLogP3.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 53.10
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]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid (CID 21088985) is 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-n1cnc(OCc2ccc(F)cc2F)cc1=O.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
The InChIKey is PNYVFUMHNPBYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O4/c1-11-2-3-12(19(25)26)6-16(11)23-10-22-17(8-18(23)24)27-9-13-4-5-14(20)7-15(13)21/h2-8,10H,9H2,1H3,(H,25,26).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid?
3-[4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid has a molecular weight of 372.33 g/mol, XLogP of 3.10, 5 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]-6-oxopyrimidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 21088985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).