3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C18H18Cl2F3N2O2P — CID 59932912

About 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 59932912) has the molecular formula C18H18Cl2F3N2O2P and a molecular weight of 453.23 g/mol. Its IUPAC name is 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• PubChem CID: 59932912
• Molecular Formula: C18H18Cl2F3N2O2P
• Molecular Weight: 453.23 g/mol
• Exact Mass: 452.04
• IUPAC Name: 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
• SMILES: C=P(C)(C)/C(Cl)=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(C)cc1Cl
• InChI: InChI=1S/C18H18Cl2F3N2O2P/c1-10-6-12(19)11(8-15(20)28(3,4)5)7-13(10)25-16(26)9-14(18(21,22)23)24(2)17(25)27/h6-9H,3H2,1-2,4-5H3/b15-8+
• InChIKey: SLYFRKFPRUJCQJ-OVCLIPMQSA-N
• XLogP: 4.76
• TPSA: 44.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.23
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 59932912) is 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=P(C)(C)/C(Cl)=C/c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(C)cc1Cl.

What is the InChIKey of 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

The InChIKey is SLYFRKFPRUJCQJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H18Cl2F3N2O2P/c1-10-6-12(19)11(8-15(20)28(3,4)5)7-13(10)25-16(26)9-14(18(21,22)23)24(2)17(25)27/h6-9H,3H2,1-2,4-5H3/b15-8+.

What are the key properties of 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?

3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 453.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-5-[(Z)-2-chloro-2-[dimethyl(methylidene)-λ5-phosphanyl]ethenyl]-2-methylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 59932912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).