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

C14H21N3O5 — CID 2366278

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O5/c1-5-8(6-2)13(20)22-7-9(18)10-11(15)16(3)14(21)17(4)12(10)19/h8H,5-7,15H2,1-4H3
InChIKeyITHQQSKYFAYWFI-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.17
Rot. Bonds6

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate (PubChem CID 2366278) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate
PubChem CID2366278
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H21N3O5/c1-5-8(6-2)13(20)22-7-9(18)10-11(15)16(3)14(21)17(4)12(10)19/h8H,5-7,15H2,1-4H3
InChIKeyITHQQSKYFAYWFI-UHFFFAOYSA-N
XLogP-0.17
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate (CID 2366278) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)c1c(N)n(C)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-ethylbutanoate?
The InChIKey is ITHQQSKYFAYWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-5-8(6-2)13(20)22-7-9(18)10-11(15)16(3)14(21)17(4)12(10)19/h8H,5-7,15H2,1-4H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 311.34 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-ethylbutanoate is sourced from PubChem (CID 2366278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).