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

C20H24N4O7S — CID 2355601

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O7S/c1-22-17(21)16(18(26)23(2)20(22)28)15(25)12-31-19(27)13-7-6-8-14(11-13)32(29,30)24-9-4-3-5-10-24/h6-8,11H,3-5,9-10,12,21H2,1-2H3
InChIKeyOISIMJSSUVSXKB-UHFFFAOYSA-N
MW464.50 g/mol
LogP-0.12
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2355601) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2355601
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H24N4O7S/c1-22-17(21)16(18(26)23(2)20(22)28)15(25)12-31-19(27)13-7-6-8-14(11-13)32(29,30)24-9-4-3-5-10-24/h6-8,11H,3-5,9-10,12,21H2,1-2H3
InChIKeyOISIMJSSUVSXKB-UHFFFAOYSA-N
XLogP-0.12
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2355601) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OISIMJSSUVSXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-22-17(21)16(18(26)23(2)20(22)28)15(25)12-31-19(27)13-7-6-8-14(11-13)32(29,30)24-9-4-3-5-10-24/h6-8,11H,3-5,9-10,12,21H2,1-2H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 464.50 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2355601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).