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

C14H11ClF3N3O2 — CID 20657608

IUPAC3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-19-7-8-5-9(3-4-10(8)15)21-12(22)6-11(14(16,17)18)20(2)13(21)23/h3-7H,1-2H3/b19-7+
InChIKeyFGOMHCMWDFBRIO-FBCYGCLPSA-N
MW345.71 g/mol
LogP2.26
Rot. Bonds2

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

3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 20657608) has the molecular formula C14H11ClF3N3O2 and a molecular weight of 345.71 g/mol. Its IUPAC name is 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID20657608
Molecular FormulaC14H11ClF3N3O2
Molecular Weight345.71 g/mol
Exact Mass345.05
IUPAC Name3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H11ClF3N3O2/c1-19-7-8-5-9(3-4-10(8)15)21-12(22)6-11(14(16,17)18)20(2)13(21)23/h3-7H,1-2H3/b19-7+
InChIKeyFGOMHCMWDFBRIO-FBCYGCLPSA-N
XLogP2.26
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.71
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-(propan-2-yloxyiminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86748054
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
CID 59957612
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21462902
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
N-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propane-2-sulfonamide
CID 19604913
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
2,4-dichloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzaldehyde
CID 21266760

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 20657608) is 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C/N=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is FGOMHCMWDFBRIO-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H11ClF3N3O2/c1-19-7-8-5-9(3-4-10(8)15)21-12(22)6-11(14(16,17)18)20(2)13(21)23/h3-7H,1-2H3/b19-7+.
What are the key properties of 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 345.71 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 20657608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).