3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C15H12ClF4N3O3 — CID 18740539

IUPAC3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C(/C)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3/c1-7(21-26-3)8-4-11(10(17)5-9(8)16)23-13(24)6-12(15(18,19)20)22(2)14(23)25/h4-6H,1-3H3/b21-7-
InChIKeyWRCQZBLQHPMDFU-YXSASFKJSA-N
MW393.72 g/mol
LogP2.72
Rot. Bonds3

About 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 18740539) has the molecular formula C15H12ClF4N3O3 and a molecular weight of 393.72 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID18740539
Molecular FormulaC15H12ClF4N3O3
Molecular Weight393.72 g/mol
Exact Mass393.05
IUPAC Name3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C(/C)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C15H12ClF4N3O3/c1-7(21-26-3)8-4-11(10(17)5-9(8)16)23-13(24)6-12(15(18,19)20)22(2)14(23)25/h4-6H,1-3H3/b21-7-
InChIKeyWRCQZBLQHPMDFU-YXSASFKJSA-N
XLogP2.72
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 11348599
3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 15279942
1-amino-3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15279943
3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346137
3-(4-Chloro-3-methoxyaminomethylphenyl)-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 15346138
3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346139
3-(4-Chloro-3-ethoxyaminomethylphenyl)-1-methyl-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 15346140
3-[4-Chloro-3-[[methoxy(methyl)amino]methyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15346142
3-(4-Chloro-2-fluoro-5-methylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 17770258
2-[2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]acetaldehyde
CID 18740535
2-chloro-N-ethoxy-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarbothioamide
CID 18740538
methyl (1Z)-2-chloro-4-fluoro-N-methoxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzenecarboximidate
CID 18740540

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 18740539) is 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CO/N=C(/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-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is WRCQZBLQHPMDFU-YXSASFKJSA-N. The full InChI is InChI=1S/C15H12ClF4N3O3/c1-7(21-26-3)8-4-11(10(17)5-9(8)16)23-13(24)6-12(15(18,19)20)22(2)14(23)25/h4-6H,1-3H3/b21-7-.
What are the key properties of 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 393.72 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[(Z)-N-methoxy-C-methylcarbonimidoyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 18740539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).