(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate

C17H12BrF4N3O5 — CID 169156790

IUPAC(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
SMILESCC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Br)CC1
InChIInChI=1S/C17H12BrF4N3O5/c1-7(26)16(2-3-16)30-14(28)8-4-11(10(19)5-9(8)18)24-13(27)6-12(17(20,21)22)25(23)15(24)29/h4-6H,2-3,23H2,1H3
InChIKeyJQCZRDAQSUBNCZ-UHFFFAOYSA-N
MW494.20 g/mol
LogP1.91
Rot. Bonds4

About (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate

(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate (PubChem CID 169156790) has the molecular formula C17H12BrF4N3O5 and a molecular weight of 494.20 g/mol. Its IUPAC name is (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
PubChem CID169156790
Molecular FormulaC17H12BrF4N3O5
Molecular Weight494.20 g/mol
Exact Mass492.99
IUPAC Name(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
SMILESCC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Br)CC1
InChIInChI=1S/C17H12BrF4N3O5/c1-7(26)16(2-3-16)30-14(28)8-4-11(10(19)5-9(8)18)24-13(27)6-12(17(20,21)22)25(23)15(24)29/h4-6H,2-3,23H2,1H3
InChIKeyJQCZRDAQSUBNCZ-UHFFFAOYSA-N
XLogP1.91
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156786
(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
CID 170121574
3-oxobutan-2-yl 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluoro-2-methylbenzoate
CID 169156776
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
4-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzenecarbothioamide
CID 59900054
2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
CID 169156791
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
CID 175417804
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
1-amino-3-[4-chloro-2-fluoro-5-[[3,5,6-trichloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 12056483
ethyl N-[[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methoxy]carbamate
CID 18788059
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The IUPAC name of (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate (CID 169156790) is (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate.
What is the SMILES notation for (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The canonical SMILES for (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate is CC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)F)n(N)c3=O)c(F)cc2Br)CC1.
What is the InChIKey of (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
The InChIKey is JQCZRDAQSUBNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N3O5/c1-7(26)16(2-3-16)30-14(28)8-4-11(10(19)5-9(8)18)24-13(27)6-12(17(20,21)22)25(23)15(24)29/h4-6H,2-3,23H2,1H3.
What are the key properties of (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate?
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate has a molecular weight of 494.20 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate is sourced from PubChem (CID 169156790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).