methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate

C13H8F5N3O3 — CID 123520014

IUPACmethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1O
InChIInChI=1S/C13H8F5N3O3/c1-24-12(23)8-9(22)10(19)21-11(20-8)4-2-3-5(13(16,17)18)7(15)6(4)14/h2-3,22H,1H3,(H2,19,20,21)
InChIKeyMOBMOGRHZMZPEX-UHFFFAOYSA-N
MW349.22 g/mol
LogP2.52
Rot. Bonds2

About methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate

methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate (PubChem CID 123520014) has the molecular formula C13H8F5N3O3 and a molecular weight of 349.22 g/mol. Its IUPAC name is methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
PubChem CID123520014
Molecular FormulaC13H8F5N3O3
Molecular Weight349.22 g/mol
Exact Mass349.05
IUPAC Namemethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1O
InChIInChI=1S/C13H8F5N3O3/c1-24-12(23)8-9(22)10(19)21-11(20-8)4-2-3-5(13(16,17)18)7(15)6(4)14/h2-3,22H,1H3,(H2,19,20,21)
InChIKeyMOBMOGRHZMZPEX-UHFFFAOYSA-N
XLogP2.52
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
CID 90440305
methyl 3-chloro-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoropyridine-2-carboxylate
CID 142574160
methyl 6-amino-2-(4-bromophenyl)-5-hydroxypyrimidine-4-carboxylate
CID 137484732
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 6-amino-2-(4-chloro-2,3-difluorophenyl)-5-(2-trimethylsilylethenyl)pyrimidine-4-carboxylate
CID 70497077
methyl 6-amino-5-(trifluoromethyl)pyridine-2-carboxylate
CID 131465361
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
CID 91375540
methyl 3-amino-6-(trifluoromethyl)pyridine-2-carboxylate
CID 53417431
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
methyl 6-amino-2-(2-fluoro-4-methylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90440255
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
CID 66778465

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate (CID 123520014) is methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1O.
What is the InChIKey of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate?
The InChIKey is MOBMOGRHZMZPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3O3/c1-24-12(23)8-9(22)10(19)21-11(20-8)4-2-3-5(13(16,17)18)7(15)6(4)14/h2-3,22H,1H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate?
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate has a molecular weight of 349.22 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate is sourced from PubChem (CID 123520014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).