[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate

C11H17N3O4 — CID 11521704

IUPAC[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
SMILESCC(=O)OCC(CN)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-8(15)18-7-9(6-12)2-4-14-5-3-10(16)13-11(14)17/h3,5,9H,2,4,6-7,12H2,1H3,(H,13,16,17)
InChIKeyOYFDRVGLNXPVLI-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.94
Rot. Bonds6

About [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate

[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate (PubChem CID 11521704) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
PubChem CID11521704
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
SMILESCC(=O)OCC(CN)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-8(15)18-7-9(6-12)2-4-14-5-3-10(16)13-11(14)17/h3,5,9H,2,4,6-7,12H2,1H3,(H,13,16,17)
InChIKeyOYFDRVGLNXPVLI-UHFFFAOYSA-N
XLogP-0.94
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The IUPAC name of [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate (CID 11521704) is [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate.
What is the SMILES notation for [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The canonical SMILES for [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate is CC(=O)OCC(CN)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
The InChIKey is OYFDRVGLNXPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-8(15)18-7-9(6-12)2-4-14-5-3-10(16)13-11(14)17/h3,5,9H,2,4,6-7,12H2,1H3,(H,13,16,17).
What are the key properties of [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate?
[2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate has a molecular weight of 255.27 g/mol, XLogP of -0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate is sourced from PubChem (CID 11521704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).