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

C22H21ClN2O3S — CID 56692938

IUPACethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=NC1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O3S/c1-4-28-21(27)18-14(2)25(20(26)15-9-6-5-7-10-15)22(29-3)24-19(18)16-11-8-12-17(23)13-16/h5-13,19H,4H2,1-3H3
InChIKeyFSXKWCKFZGYQLO-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.09
Rot. Bonds4

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

ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (PubChem CID 56692938) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
PubChem CID56692938
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Nameethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=NC1c1cccc(Cl)c1
InChIInChI=1S/C22H21ClN2O3S/c1-4-28-21(27)18-14(2)25(20(26)15-9-6-5-7-10-15)22(29-3)24-19(18)16-11-8-12-17(23)13-16/h5-13,19H,4H2,1-3H3
InChIKeyFSXKWCKFZGYQLO-UHFFFAOYSA-N
XLogP5.09
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-1-benzoyl-4-(3,5-dichlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 40734890
ethyl (4S)-1-acetyl-6-methyl-2-methylsulfanyl-4-phenyl-4H-pyrimidine-5-carboxylate
CID 6934700
ethyl 7-(3-chlorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572864
diethyl 4-(3-chlorophenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylate
CID 71739309
ethyl 4-(furan-2-yl)-1,6-dimethyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate
CID 545037
ethyl (4R)-4-(3-chlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888584
ethyl 1-benzyl-2-benzylsulfanyl-4-(4-methoxyphenyl)-6-methyl-4H-pyrimidine-5-carboxylate
CID 11190962
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
ethyl 2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-6-methyl-1,4-diphenyl-4H-pyrimidine-5-carboxylate
CID 3274986
ethyl 7-(3-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135556456
ethyl 4-(3-chlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3787976
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate (CID 56692938) is ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C(=O)c2ccccc2)C(SC)=NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
The InChIKey is FSXKWCKFZGYQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-4-28-21(27)18-14(2)25(20(26)15-9-6-5-7-10-15)22(29-3)24-19(18)16-11-8-12-17(23)13-16/h5-13,19H,4H2,1-3H3.
What are the key properties of ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate?
ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate has a molecular weight of 428.94 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-4-(3-chlorophenyl)-6-methyl-2-methylsulfanyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 56692938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).