ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate

C22H20ClN3O3S — CID 35177797

IUPACethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-22(28)19-14(2)24-20(15-7-5-4-6-8-15)26-21(19)30-13-18(27)25-17-11-9-16(23)10-12-17/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyVATHIFBZJJHRDE-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.01
Rot. Bonds7

About ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate

ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 35177797) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
PubChem CID35177797
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Nameethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O3S/c1-3-29-22(28)19-14(2)24-20(15-7-5-4-6-8-15)26-21(19)30-13-18(27)25-17-11-9-16(23)10-12-17/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyVATHIFBZJJHRDE-UHFFFAOYSA-N
XLogP5.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate (CID 35177797) is ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is VATHIFBZJJHRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-3-29-22(28)19-14(2)24-20(15-7-5-4-6-8-15)26-21(19)30-13-18(27)25-17-11-9-16(23)10-12-17/h4-12H,3,13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate?
ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 441.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 35177797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).