ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate

C21H19ClN2O2S — CID 134843538

IUPACethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Sc2ccc(C)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-4-26-20(25)18-14(3)23-21(27-17-11-5-13(2)6-12-17)24-19(18)15-7-9-16(22)10-8-15/h5-12H,4H2,1-3H3
InChIKeyPVHNIAJKPLMPOL-UHFFFAOYSA-N
MW398.92 g/mol
LogP5.74
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate (PubChem CID 134843538) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
PubChem CID134843538
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Nameethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Sc2ccc(C)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O2S/c1-4-26-20(25)18-14(3)23-21(27-17-11-5-13(2)6-12-17)24-19(18)15-7-9-16(22)10-8-15/h5-12H,4H2,1-3H3
InChIKeyPVHNIAJKPLMPOL-UHFFFAOYSA-N
XLogP5.74
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 4-(4-chlorophenyl)-6-methyl-2-morpholin-4-ylsulfanylpyrimidine-5-carboxylate
CID 102102483
ethyl 5-(4-chlorophenyl)sulfanyl-2,6-bis(4-methylphenyl)-4-oxo-1H-pyridine-3-carboxylate
CID 46210296
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
CID 102429128
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158
ethyl 2,5-dichloro-4,6-bis[(4-methylphenyl)sulfanyl]pyridine-3-carboxylate
CID 6426572
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-phenyltriazol-1-yl)pyrimidine-5-carboxylate
CID 139227987
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-methylpyrimidine-5-carboxylate
CID 54851650
CID 154709525
CID 154709525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate (CID 134843538) is ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Sc2ccc(C)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate?
The InChIKey is PVHNIAJKPLMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c1-4-26-20(25)18-14(3)23-21(27-17-11-5-13(2)6-12-17)24-19(18)15-7-9-16(22)10-8-15/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate has a molecular weight of 398.92 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 134843538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).