(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide

C18H16ClF4N3O5 — CID 67082158

IUPAC(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide
SMILESCO/C(=C/C(=O)N(C)C)COc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClF4N3O5/c1-25(2)15(27)4-9(30-3)8-31-13-6-12(11(20)5-10(13)19)26-16(28)7-14(18(21,22)23)24-17(26)29/h4-7H,8H2,1-3H3,(H,24,29)/b9-4+
InChIKeyAEUXEYLZAUWNCD-RUDMXATFSA-N
MW465.79 g/mol
LogP2.33
Rot. Bonds6

About (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide

(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide (PubChem CID 67082158) has the molecular formula C18H16ClF4N3O5 and a molecular weight of 465.79 g/mol. Its IUPAC name is (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide
PubChem CID67082158
Molecular FormulaC18H16ClF4N3O5
Molecular Weight465.79 g/mol
Exact Mass465.07
IUPAC Name(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide
SMILESCO/C(=C/C(=O)N(C)C)COc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClF4N3O5/c1-25(2)15(27)4-9(30-3)8-31-13-6-12(11(20)5-10(13)19)26-16(28)7-14(18(21,22)23)24-17(26)29/h4-7H,8H2,1-3H3,(H,24,29)/b9-4+
InChIKeyAEUXEYLZAUWNCD-RUDMXATFSA-N
XLogP2.33
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.79
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
4-[2-chloro-5-[3-(difluoromethyl)-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
CID 173080820
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
3-[5-(4-aminophenoxy)-4-chloro-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18403007
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
3-[4-chloro-5-[(E)-ethoxyiminomethyl]-2-fluorophenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 21462903
3-[4-chloro-2-fluoro-5-[(6-fluoro-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 12056185
2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid
CID 175532697
3-(3,5-dichloro-4-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 134115598
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
CID 158665814
CID 158665814

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide?
The IUPAC name of (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide (CID 67082158) is (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide.
What is the SMILES notation for (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide?
The canonical SMILES for (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide is CO/C(=C/C(=O)N(C)C)COc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl.
What is the InChIKey of (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide?
The InChIKey is AEUXEYLZAUWNCD-RUDMXATFSA-N. The full InChI is InChI=1S/C18H16ClF4N3O5/c1-25(2)15(27)4-9(30-3)8-31-13-6-12(11(20)5-10(13)19)26-16(28)7-14(18(21,22)23)24-17(26)29/h4-7H,8H2,1-3H3,(H,24,29)/b9-4+.
What are the key properties of (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide?
(E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide has a molecular weight of 465.79 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-3-methoxy-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 67082158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).