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

C14H10F5N3O3 — CID 90440305

IUPACmethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1OC
InChIInChI=1S/C14H10F5N3O3/c1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-4-6(14(17,18)19)8(16)7(5)15/h3-4H,1-2H3,(H2,20,21,22)
InChIKeyVJCGPBNQFXNMBN-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.82
Rot. Bonds3

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

methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (PubChem CID 90440305) has the molecular formula C14H10F5N3O3 and a molecular weight of 363.24 g/mol. Its IUPAC name is methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
PubChem CID90440305
Molecular FormulaC14H10F5N3O3
Molecular Weight363.24 g/mol
Exact Mass363.06
IUPAC Namemethyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1OC
InChIInChI=1S/C14H10F5N3O3/c1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-4-6(14(17,18)19)8(16)7(5)15/h3-4H,1-2H3,(H2,20,21,22)
InChIKeyVJCGPBNQFXNMBN-UHFFFAOYSA-N
XLogP2.82
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-hydroxypyrimidine-4-carboxylate
CID 123520014
methyl 6-amino-2-(2-fluoro-4-methylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90440255
methyl 6-amino-2-(2-fluoro-4-formylphenyl)-5-methoxypyrimidine-4-carboxylate
CID 90409124
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
6-amino-2-(2,3-difluoro-4-iodophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440318
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
6-amino-2-(4-ethynyl-2,3-difluorophenyl)-5-methoxypyrimidine-4-carboxylic acid
CID 90440351
methyl 6-amino-2-(2-fluoro-3-methoxy-4-methylphenyl)-5-prop-1-ynylpyrimidine-4-carboxylate
CID 91375540
methyl 3-chloro-6-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-fluoropyridine-2-carboxylate
CID 142574160
methyl 6-amino-2-(7-chloro-1-benzofuran-4-yl)-5-methoxypyrimidine-4-carboxylate
CID 90451038
methyl 6-[2-fluoro-3-methoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 150262040
methyl 4-amino-5-fluoro-3-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 71175262

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate (CID 90440305) is methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)c(F)c2F)nc(N)c1OC.
What is the InChIKey of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
The InChIKey is VJCGPBNQFXNMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3O3/c1-24-10-9(13(23)25-2)21-12(22-11(10)20)5-3-4-6(14(17,18)19)8(16)7(5)15/h3-4H,1-2H3,(H2,20,21,22).
What are the key properties of methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate?
methyl 6-amino-2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-5-methoxypyrimidine-4-carboxylate has a molecular weight of 363.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 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-methoxypyrimidine-4-carboxylate is sourced from PubChem (CID 90440305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).