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

C24H24N4O6 — CID 3987023

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H24N4O6/c1-27-20(25)19(22(31)28(2)24(27)33)18(29)14-34-23(32)17(13-15-9-5-3-6-10-15)26-21(30)16-11-7-4-8-12-16/h3-12,17H,13-14,25H2,1-2H3,(H,26,30)
InChIKeyZNSSAUGQLKYVBR-UHFFFAOYSA-N
MW464.48 g/mol
LogP0.43
Rot. Bonds8

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 3987023) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
PubChem CID3987023
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C24H24N4O6/c1-27-20(25)19(22(31)28(2)24(27)33)18(29)14-34-23(32)17(13-15-9-5-3-6-10-15)26-21(30)16-11-7-4-8-12-16/h3-12,17H,13-14,25H2,1-2H3,(H,26,30)
InChIKeyZNSSAUGQLKYVBR-UHFFFAOYSA-N
XLogP0.43
TPSA142.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 3987023) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate is Cn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)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-benzamido-3-phenylpropanoate?
The InChIKey is ZNSSAUGQLKYVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-27-20(25)19(22(31)28(2)24(27)33)18(29)14-34-23(32)17(13-15-9-5-3-6-10-15)26-21(30)16-11-7-4-8-12-16/h3-12,17H,13-14,25H2,1-2H3,(H,26,30).
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 464.48 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-benzamido-3-phenylpropanoate is sourced from PubChem (CID 3987023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).