3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13ClF4N2O4 — CID 19702766

IUPAC3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(O)c2CC2(C)CO2)c1=O
InChIInChI=1S/C16H13ClF4N2O4/c1-15(6-27-15)5-7-12(9(18)3-8(17)13(7)25)23-11(24)4-10(16(19,20)21)22(2)14(23)26/h3-4,25H,5-6H2,1-2H3
InChIKeyVGGJMGXTUMYGMB-UHFFFAOYSA-N
MW408.74 g/mol
LogP2.38
Rot. Bonds3

About 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19702766) has the molecular formula C16H13ClF4N2O4 and a molecular weight of 408.74 g/mol. Its IUPAC name is 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19702766
Molecular FormulaC16H13ClF4N2O4
Molecular Weight408.74 g/mol
Exact Mass408.05
IUPAC Name3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(O)c2CC2(C)CO2)c1=O
InChIInChI=1S/C16H13ClF4N2O4/c1-15(6-27-15)5-7-12(9(18)3-8(17)13(7)25)23-11(24)4-10(16(19,20)21)22(2)14(23)26/h3-4,25H,5-6H2,1-2H3
InChIKeyVGGJMGXTUMYGMB-UHFFFAOYSA-N
XLogP2.38
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19702766) is 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2c(F)cc(Cl)c(O)c2CC2(C)CO2)c1=O.
What is the InChIKey of 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is VGGJMGXTUMYGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O4/c1-15(6-27-15)5-7-12(9(18)3-8(17)13(7)25)23-11(24)4-10(16(19,20)21)22(2)14(23)26/h3-4,25H,5-6H2,1-2H3.
What are the key properties of 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 408.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-fluoro-3-hydroxy-2-[(2-methyloxiran-2-yl)methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19702766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).