(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate

C24H20N2O3S — CID 7542894

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCc1ccc2nc(COC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc(=O)n2c1
InChIInChI=1S/C24H20N2O3S/c1-17-12-13-21-25-19(14-22(27)26(21)15-17)16-29-24(28)23(18-8-4-2-5-9-18)30-20-10-6-3-7-11-20/h2-15,23H,16H2,1H3/t23-/m0/s1
InChIKeyZWUNEUNXGCFXPJ-QHCPKHFHSA-N
MW416.50 g/mol
LogP4.58
Rot. Bonds6

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 7542894) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID7542894
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESCc1ccc2nc(COC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc(=O)n2c1
InChIInChI=1S/C24H20N2O3S/c1-17-12-13-21-25-19(14-22(27)26(21)15-17)16-29-24(28)23(18-8-4-2-5-9-18)30-20-10-6-3-7-11-20/h2-15,23H,16H2,1H3/t23-/m0/s1
InChIKeyZWUNEUNXGCFXPJ-QHCPKHFHSA-N
XLogP4.58
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-phenylpropanoate
CID 166333269
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-phenylacetate
CID 7542151
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzylbutanoate
CID 166203540
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methyl-2-(2-phenylethyl)butanoate
CID 166185848
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 166186197
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-chlorophenyl)butanoate
CID 166333282
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(2-methylpropyl)phenyl]propanoate
CID 166333306
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7537166
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyridine-2-carboxylate
CID 7678760

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate (CID 7542894) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate is Cc1ccc2nc(COC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is ZWUNEUNXGCFXPJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-17-12-13-21-25-19(14-22(27)26(21)15-17)16-29-24(28)23(18-8-4-2-5-9-18)30-20-10-6-3-7-11-20/h2-15,23H,16H2,1H3/t23-/m0/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 416.50 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 7542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).