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

C21H26N4O7S — CID 3302102

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O7S/c1-13-7-8-14(11-16(13)33(30,31)25-9-5-4-6-10-25)20(28)32-12-15(26)17-18(22)23(2)21(29)24(3)19(17)27/h7-8,11H,4-6,9-10,12,22H2,1-3H3
InChIKeyFPOABRCKGNMWSP-UHFFFAOYSA-N
MW478.53 g/mol
LogP0.19
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 3302102) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID3302102
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H26N4O7S/c1-13-7-8-14(11-16(13)33(30,31)25-9-5-4-6-10-25)20(28)32-12-15(26)17-18(22)23(2)21(29)24(3)19(17)27/h7-8,11H,4-6,9-10,12,22H2,1-3H3
InChIKeyFPOABRCKGNMWSP-UHFFFAOYSA-N
XLogP0.19
TPSA150.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 50.19
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] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 3302102) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FPOABRCKGNMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-13-7-8-14(11-16(13)33(30,31)25-9-5-4-6-10-25)20(28)32-12-15(26)17-18(22)23(2)21(29)24(3)19(17)27/h7-8,11H,4-6,9-10,12,22H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 478.53 g/mol, XLogP of 0.19, 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] 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3302102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).