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

C26H29N3O5 — CID 5162739

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2CCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H29N3O5/c1-17(2)15-29-23(27)22(24(31)28(3)26(29)33)21(30)16-34-25(32)20-12-8-7-11-19(20)14-13-18-9-5-4-6-10-18/h4-12,17H,13-16,27H2,1-3H3
InChIKeySVYVWTXLJBYDML-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.61
Rot. Bonds9

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate (PubChem CID 5162739) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
PubChem CID5162739
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate
SMILESCC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2CCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C26H29N3O5/c1-17(2)15-29-23(27)22(24(31)28(3)26(29)33)21(30)16-34-25(32)20-12-8-7-11-19(20)14-13-18-9-5-4-6-10-18/h4-12,17H,13-16,27H2,1-3H3
InChIKeySVYVWTXLJBYDML-UHFFFAOYSA-N
XLogP2.61
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-phenylethyl)benzoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate (CID 5162739) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate is CC(C)Cn1c(N)c(C(=O)COC(=O)c2ccccc2CCc2ccccc2)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-(2-phenylethyl)benzoate?
The InChIKey is SVYVWTXLJBYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-17(2)15-29-23(27)22(24(31)28(3)26(29)33)21(30)16-34-25(32)20-12-8-7-11-19(20)14-13-18-9-5-4-6-10-18/h4-12,17H,13-16,27H2,1-3H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] 2-(2-phenylethyl)benzoate has a molecular weight of 463.53 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-phenylethyl)benzoate is sourced from PubChem (CID 5162739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).