3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H13BrF4N2O3 — CID 21265547

IUPAC3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C15H13BrF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h5-7H,3-4H2,1-2H3
InChIKeyNFIIVQIZPGZQQO-UHFFFAOYSA-N
MW425.18 g/mol
LogP3.25
Rot. Bonds4

About 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21265547) has the molecular formula C15H13BrF4N2O3 and a molecular weight of 425.18 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21265547
Molecular FormulaC15H13BrF4N2O3
Molecular Weight425.18 g/mol
Exact Mass424.00
IUPAC Name3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCCOc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C15H13BrF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h5-7H,3-4H2,1-2H3
InChIKeyNFIIVQIZPGZQQO-UHFFFAOYSA-N
XLogP3.25
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21265547) is 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CCCOc1cc(-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-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NFIIVQIZPGZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF4N2O3/c1-3-4-25-11-6-10(9(17)5-8(11)16)22-13(23)7-12(15(18,19)20)21(2)14(22)24/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 425.18 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-propoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21265547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).