(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C16H20N4O4S — CID 8579873

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C16H20N4O4S/c1-10-3-4-13-18-11(7-14(21)20(13)8-10)9-24-15(22)12(5-6-25-2)19-16(17)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H3,17,19,23)/t12-/m1/s1
InChIKeyXOLMHRSIOTXJPL-GFCCVEGCSA-N
MW364.43 g/mol
LogP0.84
Rot. Bonds7

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8579873) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8579873
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1cc(=O)n2cc(C)ccc2n1
InChIInChI=1S/C16H20N4O4S/c1-10-3-4-13-18-11(7-14(21)20(13)8-10)9-24-15(22)12(5-6-25-2)19-16(17)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H3,17,19,23)/t12-/m1/s1
InChIKeyXOLMHRSIOTXJPL-GFCCVEGCSA-N
XLogP0.84
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanoate
CID 55505577
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclobutanecarboxylate
CID 7542435
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579937
(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-(2,5-dimethylphenyl)sulfanylacetate
CID 7537166
(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 3-methyl-2-(2-phenylethyl)butanoate
CID 166185848
(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 (3R)-3-cyclopropylbutanoate
CID 95234068
(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-benzylbutanoate
CID 166203540

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8579873) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)OCc1cc(=O)n2cc(C)ccc2n1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is XOLMHRSIOTXJPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-10-3-4-13-18-11(7-14(21)20(13)8-10)9-24-15(22)12(5-6-25-2)19-16(17)23/h3-4,7-8,12H,5-6,9H2,1-2H3,(H3,17,19,23)/t12-/m1/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 364.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8579873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).