ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H16Cl2F3N3O4 — CID 24576806

IUPACethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc(C(F)(F)F)cc(Cl)c2=O)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2F3N3O4/c1-2-32-18(30)15-14(9-28-8-11(20(23,24)25)7-13(22)17(28)29)26-19(31)27-16(15)10-3-5-12(21)6-4-10/h3-8,16H,2,9H2,1H3,(H2,26,27,31)
InChIKeyKSQUFGXVGARWQL-UHFFFAOYSA-N
MW490.27 g/mol
LogP4.05
Rot. Bonds5

About ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24576806) has the molecular formula C20H16Cl2F3N3O4 and a molecular weight of 490.27 g/mol. Its IUPAC name is ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24576806
Molecular FormulaC20H16Cl2F3N3O4
Molecular Weight490.27 g/mol
Exact Mass489.05
IUPAC Nameethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(Cn2cc(C(F)(F)F)cc(Cl)c2=O)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C20H16Cl2F3N3O4/c1-2-32-18(30)15-14(9-28-8-11(20(23,24)25)7-13(22)17(28)29)26-19(31)27-16(15)10-3-5-12(21)6-4-10/h3-8,16H,2,9H2,1H3,(H2,26,27,31)
InChIKeyKSQUFGXVGARWQL-UHFFFAOYSA-N
XLogP4.05
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24576806) is ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(Cn2cc(C(F)(F)F)cc(Cl)c2=O)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KSQUFGXVGARWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O4/c1-2-32-18(30)15-14(9-28-8-11(20(23,24)25)7-13(22)17(28)29)26-19(31)27-16(15)10-3-5-12(21)6-4-10/h3-8,16H,2,9H2,1H3,(H2,26,27,31).
What are the key properties of ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 490.27 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24576806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).