[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate

C18H16ClF4N3O4 — CID 19702769

IUPAC[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
SMILESC=C(C)Cc1c(OC(=O)NC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H16ClF4N3O4/c1-8(2)5-9-14(11(20)6-10(19)15(9)30-16(28)24-3)26-13(27)7-12(18(21,22)23)25(4)17(26)29/h6-7H,1,5H2,2-4H3,(H,24,28)
InChIKeyDSEDXUXVPSDKBX-UHFFFAOYSA-N
MW449.79 g/mol
LogP3.18
Rot. Bonds4

About [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate

[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate (PubChem CID 19702769) has the molecular formula C18H16ClF4N3O4 and a molecular weight of 449.79 g/mol. Its IUPAC name is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
PubChem CID19702769
Molecular FormulaC18H16ClF4N3O4
Molecular Weight449.79 g/mol
Exact Mass449.08
IUPAC Name[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate
SMILESC=C(C)Cc1c(OC(=O)NC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H16ClF4N3O4/c1-8(2)5-9-14(11(20)6-10(19)15(9)30-16(28)24-3)26-13(27)7-12(18(21,22)23)25(4)17(26)29/h6-7H,1,5H2,2-4H3,(H,24,28)
InChIKeyDSEDXUXVPSDKBX-UHFFFAOYSA-N
XLogP3.18
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
3-[4-chloro-6-fluoro-2-(methoxymethyl)-1-benzofuran-7-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15477215
ethyl N-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]carbamate
CID 18960425
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-N-(dimethylsulfamoyl)acetamide
CID 142226573
3-[7-chloro-5-fluoro-2-(1-hydroxyethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026904
N-[2-amino-6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-3,3-dimethylbutanamide
CID 134102624
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide
CID 150440332

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate?
The IUPAC name of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate (CID 19702769) is [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate?
The canonical SMILES for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate is C=C(C)Cc1c(OC(=O)NC)c(Cl)cc(F)c1-n1c(=O)cc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate?
The InChIKey is DSEDXUXVPSDKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O4/c1-8(2)5-9-14(11(20)6-10(19)15(9)30-16(28)24-3)26-13(27)7-12(18(21,22)23)25(4)17(26)29/h6-7H,1,5H2,2-4H3,(H,24,28).
What are the key properties of [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate?
[6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate has a molecular weight of 449.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-fluoro-3-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-(2-methylprop-2-enyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 19702769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).