3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C16H15ClF4N4O3 — CID 166645935

IUPAC3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNC(C)O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClF4N4O3/c1-8(22-2)28-23-7-9-4-12(11(18)5-10(9)17)25-14(26)6-13(16(19,20)21)24(3)15(25)27/h4-8,22H,1-3H3/b23-7+
InChIKeyGGPGBKAQJVJXNA-HCGXMYGOSA-N
MW422.77 g/mol
LogP2.26
Rot. Bonds5

About 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 166645935) has the molecular formula C16H15ClF4N4O3 and a molecular weight of 422.77 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID166645935
Molecular FormulaC16H15ClF4N4O3
Molecular Weight422.77 g/mol
Exact Mass422.08
IUPAC Name3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCNC(C)O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H15ClF4N4O3/c1-8(22-2)28-23-7-9-4-12(11(18)5-10(9)17)25-14(26)6-13(16(19,20)21)24(3)15(25)27/h4-8,22H,1-3H3/b23-7+
InChIKeyGGPGBKAQJVJXNA-HCGXMYGOSA-N
XLogP2.26
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(Z)-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]methylideneamino]oxypropanoate
CID 170732571
(2S)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471617
(2R)-2-[(E)-[5-[3-amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-chloro-4-fluorophenyl]methylideneamino]oxypropanoic acid
CID 171471613
2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
CID 177025025
3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
propan-2-yl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
CID 54356242
3-[2-fluoro-5-[(E)-methoxyiminomethyl]-4-(methylideneamino)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20661990
[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl] N-methylcarbamate
CID 54176892
5-fluoro-2-[(E)-methoxyiminomethyl]-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15389859
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
CID 21266760
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 166645935) is 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CNC(C)O/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is GGPGBKAQJVJXNA-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H15ClF4N4O3/c1-8(22-2)28-23-7-9-4-12(11(18)5-10(9)17)25-14(26)6-13(16(19,20)21)24(3)15(25)27/h4-8,22H,1-3H3/b23-7+.
What are the key properties of 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 422.77 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(E)-1-(methylamino)ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 166645935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).