[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate

C20H16N2O3S — CID 3899998

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C20H16N2O3S/c1-26-17-9-7-14(8-10-17)18(23)13-25-20(24)16-11-21-19(22-12-16)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyDLYLSFZZSLHVQZ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.91
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate (PubChem CID 3899998) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate
PubChem CID3899998
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)c2cnc(-c3ccccc3)nc2)cc1
InChIInChI=1S/C20H16N2O3S/c1-26-17-9-7-14(8-10-17)18(23)13-25-20(24)16-11-21-19(22-12-16)15-5-3-2-4-6-15/h2-12H,13H2,1H3
InChIKeyDLYLSFZZSLHVQZ-UHFFFAOYSA-N
XLogP3.91
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate (CID 3899998) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate is CSc1ccc(C(=O)COC(=O)c2cnc(-c3ccccc3)nc2)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate?
The InChIKey is DLYLSFZZSLHVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-26-17-9-7-14(8-10-17)18(23)13-25-20(24)16-11-21-19(22-12-16)15-5-3-2-4-6-15/h2-12H,13H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 3899998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).