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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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).