(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C20H22N4O3S — CID 46646535

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2cc(=O)n3ccc(C)cc3n2)c(C)n1
InChIInChI=1S/C20H22N4O3S/c1-12-7-8-24-17(9-12)23-15(10-18(24)25)11-27-19(26)6-5-16-13(2)21-20(28-4)22-14(16)3/h7-10H,5-6,11H2,1-4H3
InChIKeyKDOMWYVIJDMPMK-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.81
Rot. Bonds6

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 46646535) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID46646535
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCc2cc(=O)n3ccc(C)cc3n2)c(C)n1
InChIInChI=1S/C20H22N4O3S/c1-12-7-8-24-17(9-12)23-15(10-18(24)25)11-27-19(26)6-5-16-13(2)21-20(28-4)22-14(16)3/h7-10H,5-6,11H2,1-4H3
InChIKeyKDOMWYVIJDMPMK-UHFFFAOYSA-N
XLogP2.81
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46610332
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-hydroxy-4-methylbenzoate
CID 46660764
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55531610
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46611502
(3-fluoro-4-methoxyphenyl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 55394257
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8667973
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16605331
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 45351683
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18203433

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 46646535) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCc2cc(=O)n3ccc(C)cc3n2)c(C)n1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is KDOMWYVIJDMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-12-7-8-24-17(9-12)23-15(10-18(24)25)11-27-19(26)6-5-16-13(2)21-20(28-4)22-14(16)3/h7-10H,5-6,11H2,1-4H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 398.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 46646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).