4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid

C21H18ClF2N3O5 — CID 68514748

IUPAC4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid
SMILESCOc1cc(Cl)c(Nc2ncnc(C)c2C(=O)O)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C21H18ClF2N3O5/c1-10-18(21(28)29)20(26-9-25-10)27-14-7-17(16(31-3)6-12(14)22)32-8-11-15(30-2)5-4-13(23)19(11)24/h4-7,9H,8H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyURGFYDLDIDPPAM-UHFFFAOYSA-N
MW465.84 g/mol
LogP4.75
Rot. Bonds8

About 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid

4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid (PubChem CID 68514748) has the molecular formula C21H18ClF2N3O5 and a molecular weight of 465.84 g/mol. Its IUPAC name is 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid
PubChem CID68514748
Molecular FormulaC21H18ClF2N3O5
Molecular Weight465.84 g/mol
Exact Mass465.09
IUPAC Name4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid
SMILESCOc1cc(Cl)c(Nc2ncnc(C)c2C(=O)O)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C21H18ClF2N3O5/c1-10-18(21(28)29)20(26-9-25-10)27-14-7-17(16(31-3)6-12(14)22)32-8-11-15(30-2)5-4-13(23)19(11)24/h4-7,9H,8H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyURGFYDLDIDPPAM-UHFFFAOYSA-N
XLogP4.75
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-7H-purin-8-one
CID 59309880
4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid
CID 175557464
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-(1-hydroxyethyl)-7H-purin-8-one
CID 59310093
9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-ethoxy-7H-purin-8-one
CID 25056263
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyacetamide;2,3-dihydroxybutanedioic acid
CID 25224747
diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
CID 166066032
2-(4-chloro-2-methoxy-5-methylanilino)-3-fluoropyridine-4-carboxylic acid
CID 105381743
ethyl 9-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-6-methoxy-7-methyl-8-oxopurine-2-carboxylate
CID 68591954
5-chloro-3-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyphenyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 25055218
2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-(6-methoxy-2-methyl-8-oxo-7H-purin-9-yl)phenoxy]-N-methylacetamide
CID 59310047
5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 166065982
4-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carboxylic acid
CID 82306772

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid (CID 68514748) is 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid is COc1cc(Cl)c(Nc2ncnc(C)c2C(=O)O)cc1OCc1c(OC)ccc(F)c1F.
What is the InChIKey of 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid?
The InChIKey is URGFYDLDIDPPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O5/c1-10-18(21(28)29)20(26-9-25-10)27-14-7-17(16(31-3)6-12(14)22)32-8-11-15(30-2)5-4-13(23)19(11)24/h4-7,9H,8H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid?
4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid has a molecular weight of 465.84 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 68514748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).