3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid

C22H18ClF2N3O4 — CID 21089150

IUPAC3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid
SMILESC=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)O)ccc1C
InChIInChI=1S/C22H18ClF2N3O4/c1-3-8-26-22-27-19(32-11-14-6-7-15(24)10-16(14)25)18(23)20(29)28(22)17-9-13(21(30)31)5-4-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,26,27)(H,30,31)
InChIKeyNKNPWXVXOAKNSW-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.35
Rot. Bonds8

About 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid

3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid (PubChem CID 21089150) has the molecular formula C22H18ClF2N3O4 and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid
PubChem CID21089150
Molecular FormulaC22H18ClF2N3O4
Molecular Weight461.85 g/mol
Exact Mass461.10
IUPAC Name3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid
SMILESC=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)O)ccc1C
InChIInChI=1S/C22H18ClF2N3O4/c1-3-8-26-22-27-19(32-11-14-6-7-15(24)10-16(14)25)18(23)20(29)28(22)17-9-13(21(30)31)5-4-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,26,27)(H,30,31)
InChIKeyNKNPWXVXOAKNSW-UHFFFAOYSA-N
XLogP4.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-methylbenzoic acid
CID 22050325
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-N-[(E)-2-hydroxyprop-1-enyl]-4-methylbenzamide
CID 142947559
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[1-(2-hydroxy-2-methylpropanoyl)pyrazol-4-yl]-2-methylpyrimidin-4-one
CID 21089871
3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-(hydroxymethyl)-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21089229
2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]acetamide
CID 143212794
3-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-2-fluoro-4-methylbenzoic acid
CID 69413876
N-(2-amino-2-oxoethyl)-3-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxopyrimidin-1-yl]-4-methylbenzamide
CID 21088987
3-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-(hydroxymethyl)-2-oxo-1-pyridinyl]-N,4-dimethylbenzamide
CID 142776165
3-[2-(acetamidomethyl)-5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-N,4-dimethylbenzamide
CID 21089149
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]propanoic acid
CID 69420633
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]-4-methyl-N-[(4R)-2-methyl-3-oxo-1,2-oxazolidin-4-yl]benzamide;methane
CID 160979833
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
CID 21090001

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid (CID 21089150) is 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid is C=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid?
The InChIKey is NKNPWXVXOAKNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O4/c1-3-8-26-22-27-19(32-11-14-6-7-15(24)10-16(14)25)18(23)20(29)28(22)17-9-13(21(30)31)5-4-12(17)2/h3-7,9-10H,1,8,11H2,2H3,(H,26,27)(H,30,31).
What are the key properties of 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid?
3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid has a molecular weight of 461.85 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-2-(prop-2-enylamino)pyrimidin-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 21089150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).