(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate

C18H13Cl2F3N2O5 — CID 170121574

IUPAC(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)Cl)n(C)c3=O)c(F)cc2Cl)CC1
InChIInChI=1S/C18H13Cl2F3N2O5/c1-8(26)17(3-4-17)30-15(28)9-5-12(11(21)6-10(9)19)25-14(27)7-13(18(20,22)23)24(2)16(25)29/h5-7H,3-4H2,1-2H3
InChIKeyWSRKBVXOAOVCCC-UHFFFAOYSA-N
MW465.21 g/mol
LogP2.90
Rot. Bonds5

About (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate

(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate (PubChem CID 170121574) has the molecular formula C18H13Cl2F3N2O5 and a molecular weight of 465.21 g/mol. Its IUPAC name is (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate.

Molecular Properties

Compound Name(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
PubChem CID170121574
Molecular FormulaC18H13Cl2F3N2O5
Molecular Weight465.21 g/mol
Exact Mass464.02
IUPAC Name(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
SMILESCC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)Cl)n(C)c3=O)c(F)cc2Cl)CC1
InChIInChI=1S/C18H13Cl2F3N2O5/c1-8(26)17(3-4-17)30-15(28)9-5-12(11(21)6-10(9)19)25-14(27)7-13(18(20,22)23)24(2)16(25)29/h5-7H,3-4H2,1-2H3
InChIKeyWSRKBVXOAOVCCC-UHFFFAOYSA-N
XLogP2.90
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694
(1-acetylcyclopropyl) 5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-bromo-4-fluorobenzoate
CID 169156790
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
2-oxopropyl 2-bromo-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate
CID 169156791
methyl 1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropane-1-carboxylate
CID 11154830
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
oxolan-3-yl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042412
[3,5-bis(2,2,2-trifluoroethyl)phenyl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 150812769
2-[1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]cyclopropanecarbonyl]oxyacetic acid
CID 167137276
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
[1-[[(2R)-oxiran-2-yl]methoxy]-1-oxopropan-2-yl] 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 170444611

Frequently Asked Questions

What is the IUPAC name of (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The IUPAC name of (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate (CID 170121574) is (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate.
What is the SMILES notation for (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The canonical SMILES for (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate is CC(=O)C1(OC(=O)c2cc(-n3c(=O)cc(C(F)(F)Cl)n(C)c3=O)c(F)cc2Cl)CC1.
What is the InChIKey of (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
The InChIKey is WSRKBVXOAOVCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O5/c1-8(26)17(3-4-17)30-15(28)9-5-12(11(21)6-10(9)19)25-14(27)7-13(18(20,22)23)24(2)16(25)29/h5-7H,3-4H2,1-2H3.
What are the key properties of (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate?
(1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate has a molecular weight of 465.21 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclopropyl) 2-chloro-5-[4-[chloro(difluoro)methyl]-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzoate is sourced from PubChem (CID 170121574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).