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

C12H17N3O5 — CID 4041678

IUPAC[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C12H17N3O5/c1-4-5-8(17)20-6-7(16)9-10(13)14(2)12(19)15(3)11(9)18/h4-6,13H2,1-3H3
InChIKeyWUGCFTXJXHYVQX-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.81
Rot. Bonds5

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

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate (PubChem CID 4041678) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate
PubChem CID4041678
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C12H17N3O5/c1-4-5-8(17)20-6-7(16)9-10(13)14(2)12(19)15(3)11(9)18/h4-6,13H2,1-3H3
InChIKeyWUGCFTXJXHYVQX-UHFFFAOYSA-N
XLogP-0.81
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 5022375
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] cyclopentanecarboxylate
CID 2370579
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2449397
6-Amino-1,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidineacetic acid, ethyl ester
CID 318059
Ethyl 2-(6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-oxoacetate
CID 129753102
Ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
CID 320026
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
CID 2099366
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] acetate
CID 2100929
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] pentanoate
CID 2128912
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-ethylbutanoate
CID 2366278
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 2-methylpropanoate
CID 4858054
6-Amino-5-(2-hydroxyacetyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 12409958

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate?
The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate (CID 4041678) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate is CCCC(=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] butanoate?
The InChIKey is WUGCFTXJXHYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-5-8(17)20-6-7(16)9-10(13)14(2)12(19)15(3)11(9)18/h4-6,13H2,1-3H3.
What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate?
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate has a molecular weight of 283.28 g/mol, XLogP of -0.81, 5 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] butanoate is sourced from PubChem (CID 4041678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).