methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

C22H24N2O5S — CID 16745724

IUPACmethyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H24N2O5S/c1-5-23-16(3)19(21(25)29-4)20(17-9-7-6-8-10-17)24(22(23)26)30(27,28)18-13-11-15(2)12-14-18/h6-14,20H,5H2,1-4H3/t20-/m0/s1
InChIKeyOCBKHGDSDZDVJQ-FQEVSTJZSA-N
MW428.51 g/mol
LogP3.63
Rot. Bonds5

About methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 16745724) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID16745724
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H24N2O5S/c1-5-23-16(3)19(21(25)29-4)20(17-9-7-6-8-10-17)24(22(23)26)30(27,28)18-13-11-15(2)12-14-18/h6-14,20H,5H2,1-4H3/t20-/m0/s1
InChIKeyOCBKHGDSDZDVJQ-FQEVSTJZSA-N
XLogP3.63
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (CID 16745724) is methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is CCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H](c2ccccc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is OCBKHGDSDZDVJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-5-23-16(3)19(21(25)29-4)20(17-9-7-6-8-10-17)24(22(23)26)30(27,28)18-13-11-15(2)12-14-18/h6-14,20H,5H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16745724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).