1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

C20H15ClF3N3O3 — CID 3506989

IUPAC1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H15ClF3N3O3/c1-2-15(25-13-5-3-4-11(10-13)20(22,23)24)16-17(28)26-19(30)27(18(16)29)14-8-6-12(21)7-9-14/h3-10,29H,2H2,1H3,(H,26,28,30)/b25-15+
InChIKeyKYNAOBGPKKOWKH-MFKUBSTISA-N
MW437.81 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione

1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 3506989) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID3506989
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC Name1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H15ClF3N3O3/c1-2-15(25-13-5-3-4-11(10-13)20(22,23)24)16-17(28)26-19(30)27(18(16)29)14-8-6-12(21)7-9-14/h3-10,29H,2H2,1H3,(H,26,28,30)/b25-15+
InChIKeyKYNAOBGPKKOWKH-MFKUBSTISA-N
XLogP4.43
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione (CID 3506989) is 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is CC/C(=N\c1cccc(C(F)(F)F)c1)c1c(O)n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KYNAOBGPKKOWKH-MFKUBSTISA-N. The full InChI is InChI=1S/C20H15ClF3N3O3/c1-2-15(25-13-5-3-4-11(10-13)20(22,23)24)16-17(28)26-19(30)27(18(16)29)14-8-6-12(21)7-9-14/h3-10,29H,2H2,1H3,(H,26,28,30)/b25-15+.
What are the key properties of 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 437.81 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[C-ethyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3506989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).