ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate

C20H16Cl2F3N3O2 — CID 139072945

IUPACethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(Nc2ccccc2)=N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2F3N3O2/c1-2-30-18(29)15-16(13-9-8-11(21)10-14(13)22)27-19(28-17(15)20(23,24)25)26-12-6-4-3-5-7-12/h3-10,16H,2H2,1H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyBEUYOWMGHOMXHJ-MRXNPFEDSA-N
MW458.27 g/mol
LogP5.49
Rot. Bonds4

About ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139072945) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID139072945
Molecular FormulaC20H16Cl2F3N3O2
Molecular Weight458.27 g/mol
Exact Mass457.06
IUPAC Nameethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)NC(Nc2ccccc2)=N[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H16Cl2F3N3O2/c1-2-30-18(29)15-16(13-9-8-11(21)10-14(13)22)27-19(28-17(15)20(23,24)25)26-12-6-4-3-5-7-12/h3-10,16H,2H2,1H3,(H2,26,27,28)/t16-/m1/s1
InChIKeyBEUYOWMGHOMXHJ-MRXNPFEDSA-N
XLogP5.49
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-oxazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 141253640
ethyl 4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-6-[[4-(2,2,2-trifluoroacetyl)pyrazin-1-yl]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 46852350
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 2-(1-benzyl-1,2,4-triazol-3-yl)-4-(2-chloro-4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354210
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
4-[[4-(2,4-dichlorophenyl)-5-ethoxycarbonyl-2-pyrimidin-2-yl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-2-carboxylic acid
CID 73297048
ethyl (4R)-2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-ethoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 126342932
ethyl (4S)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888600
ethyl 2-(4-bromoanilino)-4-(4-fluorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 171053468

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate (CID 139072945) is ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C(F)(F)F)NC(Nc2ccccc2)=N[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BEUYOWMGHOMXHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c1-2-30-18(29)15-16(13-9-8-11(21)10-14(13)22)27-19(28-17(15)20(23,24)25)26-12-6-4-3-5-7-12/h3-10,16H,2H2,1H3,(H2,26,27,28)/t16-/m1/s1.
What are the key properties of ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 458.27 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-anilino-4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139072945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).