3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid

C19H13ClF2N2O4 — CID 140551938

IUPAC3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c1
InChIInChI=1S/C19H13ClF2N2O4/c20-16-17(28-9-13-4-5-14(21)7-15(13)22)23-10-24(18(16)25)8-11-2-1-3-12(6-11)19(26)27/h1-7,10H,8-9H2,(H,26,27)
InChIKeyRRMZBQQRCJOBOH-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.50
Rot. Bonds6

About 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid

3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 140551938) has the molecular formula C19H13ClF2N2O4 and a molecular weight of 406.77 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID140551938
Molecular FormulaC19H13ClF2N2O4
Molecular Weight406.77 g/mol
Exact Mass406.05
IUPAC Name3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c1
InChIInChI=1S/C19H13ClF2N2O4/c20-16-17(28-9-13-4-5-14(21)7-15(13)22)23-10-24(18(16)25)8-11-2-1-3-12(6-11)19(26)27/h1-7,10H,8-9H2,(H,26,27)
InChIKeyRRMZBQQRCJOBOH-UHFFFAOYSA-N
XLogP3.50
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid (CID 140551938) is 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Cl)c2=O)c1.
What is the InChIKey of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is RRMZBQQRCJOBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O4/c20-16-17(28-9-13-4-5-14(21)7-15(13)22)23-10-24(18(16)25)8-11-2-1-3-12(6-11)19(26)27/h1-7,10H,8-9H2,(H,26,27).
What are the key properties of 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid?
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 406.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 140551938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).