3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H11BrF4N2O4 — CID 21265634

IUPAC3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H11BrF4N2O4/c1-20-11(14(17,18)19)5-12(22)21(13(20)23)9-4-10(25-6-24-2)7(15)3-8(9)16/h3-5H,6H2,1-2H3
InChIKeyMQYGPHCZEIJZJP-UHFFFAOYSA-N
MW427.15 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265634) has the molecular formula C14H11BrF4N2O4 and a molecular weight of 427.15 g/mol. Its IUPAC name is 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265634
Molecular FormulaC14H11BrF4N2O4
Molecular Weight427.15 g/mol
Exact Mass425.98
IUPAC Name3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCOCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C14H11BrF4N2O4/c1-20-11(14(17,18)19)5-12(22)21(13(20)23)9-4-10(25-6-24-2)7(15)3-8(9)16/h3-5H,6H2,1-2H3
InChIKeyMQYGPHCZEIJZJP-UHFFFAOYSA-N
XLogP2.44
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.15
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265634) is 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is COCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is MQYGPHCZEIJZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF4N2O4/c1-20-11(14(17,18)19)5-12(22)21(13(20)23)9-4-10(25-6-24-2)7(15)3-8(9)16/h3-5H,6H2,1-2H3.
What are the key properties of 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 427.15 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).