(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

C20H20N2O3S — CID 7537166

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1
InChIInChI=1S/C20H20N2O3S/c1-13-4-6-15(3)17(8-13)26-12-20(24)25-11-16-9-19(23)22-10-14(2)5-7-18(22)21-16/h4-10H,11-12H2,1-3H3
InChIKeyJKKMNDPPCXXDEV-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.46
Rot. Bonds5

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7537166) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7537166
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1
InChIInChI=1S/C20H20N2O3S/c1-13-4-6-15(3)17(8-13)26-12-20(24)25-11-16-9-19(23)22-10-14(2)5-7-18(22)21-16/h4-10H,11-12H2,1-3H3
InChIKeyJKKMNDPPCXXDEV-UHFFFAOYSA-N
XLogP3.46
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788536
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 7548236
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
(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-(4-chlorophenyl)-2-hydroxyacetate
CID 166213407
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333304
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166333303
(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 (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7542894
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 8521234
(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-(3-ethyl-2-oxobenzimidazol-1-yl)acetate
CID 51280600

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7537166) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is JKKMNDPPCXXDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-4-6-15(3)17(8-13)26-12-20(24)25-11-16-9-19(23)22-10-14(2)5-7-18(22)21-16/h4-10H,11-12H2,1-3H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 368.46 g/mol, XLogP of 3.46, 5 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 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7537166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).