[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate

C25H25N3O6 — CID 2096245

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C25H25N3O6/c1-15(2)13-28-22(26)20(23(31)27(3)25(28)33)19(29)14-34-24(32)18-12-8-7-11-17(18)21(30)16-9-5-4-6-10-16/h4-12,15H,13-14,26H2,1-3H3
InChIKeyRPGTUBPAKQEMTJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.06
Rot. Bonds8

About [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2096245) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2096245
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C25H25N3O6/c1-15(2)13-28-22(26)20(23(31)27(3)25(28)33)19(29)14-34-24(32)18-12-8-7-11-17(18)21(30)16-9-5-4-6-10-16/h4-12,15H,13-14,26H2,1-3H3
InChIKeyRPGTUBPAKQEMTJ-UHFFFAOYSA-N
XLogP2.06
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate (CID 2096245) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is RPGTUBPAKQEMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-15(2)13-28-22(26)20(23(31)27(3)25(28)33)19(29)14-34-24(32)18-12-8-7-11-17(18)21(30)16-9-5-4-6-10-16/h4-12,15H,13-14,26H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 463.49 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2096245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).