3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C14H11ClF3N3O3 — CID 15346137

IUPAC3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-7H,1-2H3/b19-7+
InChIKeyZXEXIWAKWLQMMX-FBCYGCLPSA-N
MW361.71 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 15346137) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID15346137
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC Name3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-7H,1-2H3/b19-7+
InChIKeyZXEXIWAKWLQMMX-FBCYGCLPSA-N
XLogP2.19
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 15346137) is 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CO/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is ZXEXIWAKWLQMMX-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c1-20-11(14(16,17)18)6-12(22)21(13(20)23)9-3-4-10(15)8(5-9)7-19-24-2/h3-7H,1-2H3/b19-7+.
What are the key properties of 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 361.71 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(E)-methoxyiminomethyl]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 15346137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).