ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

C22H20Cl2N2O3S — CID 40734890

IUPACethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=N[C@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H20Cl2N2O3S/c1-4-29-21(28)18-13(2)26(20(27)14-8-6-5-7-9-14)22(30-3)25-19(18)15-10-16(23)12-17(24)11-15/h5-12,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyKCZYOCQGUGYLAX-IBGZPJMESA-N
MW463.39 g/mol
LogP5.75
Rot. Bonds4

About ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate

ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (PubChem CID 40734890) has the molecular formula C22H20Cl2N2O3S and a molecular weight of 463.39 g/mol. Its IUPAC name is ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
PubChem CID40734890
Molecular FormulaC22H20Cl2N2O3S
Molecular Weight463.39 g/mol
Exact Mass462.06
IUPAC Nameethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=N[C@H]1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H20Cl2N2O3S/c1-4-29-21(28)18-13(2)26(20(27)14-8-6-5-7-9-14)22(30-3)25-19(18)15-10-16(23)12-17(24)11-15/h5-12,19H,4H2,1-3H3/t19-/m0/s1
InChIKeyKCZYOCQGUGYLAX-IBGZPJMESA-N
XLogP5.75
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 56692938
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidine-5-carboxylate
CID 126341898
ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 545037
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 167165963
ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
CID 3274986
chloroethane;ethyl benzoate
CID 91175503
CID 158970570
CID 158970570
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
ethyl (1R,2R,3R)-2-(5-chloro-3-pyridinyl)-3-phenylcyclopropane-1-carboxylate
CID 86721177

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (CID 40734890) is ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=N[C@H]1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The InChIKey is KCZYOCQGUGYLAX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20Cl2N2O3S/c1-4-29-21(28)18-13(2)26(20(27)14-8-6-5-7-9-14)22(30-3)25-19(18)15-10-16(23)12-17(24)11-15/h5-12,19H,4H2,1-3H3/t19-/m0/s1.
What are the key properties of ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate has a molecular weight of 463.39 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40734890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).