[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C20H24N4O8S — CID 2370505

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O8S/c1-12-4-5-13(33(29,30)24-6-8-31-9-7-24)10-14(12)19(27)32-11-15(25)16-17(21)22(2)20(28)23(3)18(16)26/h4-5,10H,6-9,11,21H2,1-3H3
InChIKeyZWGOAXWVFXICTN-UHFFFAOYSA-N
MW480.50 g/mol
LogP-0.96
Rot. Bonds6

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2370505) has the molecular formula C20H24N4O8S and a molecular weight of 480.50 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2370505
Molecular FormulaC20H24N4O8S
Molecular Weight480.50 g/mol
Exact Mass480.13
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O8S/c1-12-4-5-13(33(29,30)24-6-8-31-9-7-24)10-14(12)19(27)32-11-15(25)16-17(21)22(2)20(28)23(3)18(16)26/h4-5,10H,6-9,11,21H2,1-3H3
InChIKeyZWGOAXWVFXICTN-UHFFFAOYSA-N
XLogP-0.96
TPSA160.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 2370505) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZWGOAXWVFXICTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O8S/c1-12-4-5-13(33(29,30)24-6-8-31-9-7-24)10-14(12)19(27)32-11-15(25)16-17(21)22(2)20(28)23(3)18(16)26/h4-5,10H,6-9,11,21H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 480.50 g/mol, XLogP of -0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2370505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).