3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H13ClF4N2O4 — CID 11177301

IUPAC3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC3(C)CO3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H13ClF4N2O4/c1-15(7-27-15)6-26-11-4-10(9(18)3-8(11)17)23-13(24)5-12(16(19,20)21)22(2)14(23)25/h3-5H,6-7H2,1-2H3
InChIKeyUOCWOCRGJIVZFZ-UHFFFAOYSA-N
MW408.74 g/mol
LogP2.52
Rot. Bonds4

About 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 11177301) has the molecular formula C16H13ClF4N2O4 and a molecular weight of 408.74 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID11177301
Molecular FormulaC16H13ClF4N2O4
Molecular Weight408.74 g/mol
Exact Mass408.05
IUPAC Name3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC3(C)CO3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H13ClF4N2O4/c1-15(7-27-15)6-26-11-4-10(9(18)3-8(11)17)23-13(24)5-12(16(19,20)21)22(2)14(23)25/h3-5H,6-7H2,1-2H3
InChIKeyUOCWOCRGJIVZFZ-UHFFFAOYSA-N
XLogP2.52
TPSA65.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 52.52
H-Bond Donors ≤ 50
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-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 11177301) is 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC3(C)CO3)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is UOCWOCRGJIVZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O4/c1-15(7-27-15)6-26-11-4-10(9(18)3-8(11)17)23-13(24)5-12(16(19,20)21)22(2)14(23)25/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 408.74 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(2-methyloxiran-2-yl)methoxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).