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

C16H25N3O5 — CID 3553467

IUPAC[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C16H25N3O5/c1-5-6-7-12(21)24-9-11(20)13-14(17)19(8-10(2)3)16(23)18(4)15(13)22/h10H,5-9,17H2,1-4H3
InChIKeyNKTCJESVYFEUEZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.70
Rot. Bonds8

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

[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate (PubChem CID 3553467) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate.

Molecular Properties

Compound Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate
PubChem CID3553467
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate
SMILESCCCCC(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C16H25N3O5/c1-5-6-7-12(21)24-9-11(20)13-14(17)19(8-10(2)3)16(23)18(4)15(13)22/h10H,5-9,17H2,1-4H3
InChIKeyNKTCJESVYFEUEZ-UHFFFAOYSA-N
XLogP0.70
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.70
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] pentanoate?
The IUPAC name of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate (CID 3553467) is [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate.
What is the SMILES notation for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate?
The canonical SMILES for [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate is CCCCC(=O)OCC(=O)c1c(N)n(CC(C)C)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] pentanoate?
The InChIKey is NKTCJESVYFEUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-5-6-7-12(21)24-9-11(20)13-14(17)19(8-10(2)3)16(23)18(4)15(13)22/h10H,5-9,17H2,1-4H3.
What are the key properties of [2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate?
[2-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] pentanoate has a molecular weight of 339.39 g/mol, XLogP of 0.70, 8 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] pentanoate is sourced from PubChem (CID 3553467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).