2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H12Cl4N2O3 — CID 1110491

IUPAC2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C14H12Cl4N2O3/c1-7-10(12(21)23-6-14(16,17)18)11(20-13(22)19-7)8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H2,19,20,22)/t11-/m1/s1
InChIKeyRZPFIRPDCSLXER-LLVKDONJSA-N
MW398.07 g/mol
LogP3.88
Rot. Bonds3

About 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1110491) has the molecular formula C14H12Cl4N2O3 and a molecular weight of 398.07 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1110491
Molecular FormulaC14H12Cl4N2O3
Molecular Weight398.07 g/mol
Exact Mass395.96
IUPAC Name2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Cl)cc2)NC(=O)N1
InChIInChI=1S/C14H12Cl4N2O3/c1-7-10(12(21)23-6-14(16,17)18)11(20-13(22)19-7)8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H2,19,20,22)/t11-/m1/s1
InChIKeyRZPFIRPDCSLXER-LLVKDONJSA-N
XLogP3.88
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131429
2-propan-2-yloxyethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102947
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036168
ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
2,2,2-trichloroethyl (4S)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123104
cyclooctyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099431
ethyl 4-(3,5-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11858750
2,2,2-trichloroethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854970
1,3-benzodioxol-5-ylmethyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007250
(4S)-4-(4-chlorophenyl)-N,N,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1088981
2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7097653
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1110491) is 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(Cl)(Cl)Cl)[C@@H](c2ccc(Cl)cc2)NC(=O)N1.
What is the InChIKey of 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RZPFIRPDCSLXER-LLVKDONJSA-N. The full InChI is InChI=1S/C14H12Cl4N2O3/c1-7-10(12(21)23-6-14(16,17)18)11(20-13(22)19-7)8-2-4-9(15)5-3-8/h2-5,11H,6H2,1H3,(H2,19,20,22)/t11-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 398.07 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1110491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).