ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate

C12H17N3O5 — CID 64580116

IUPACethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-5-13-9(16)6-8-7-10(17)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,16)(H2,14,15,17,19)
InChIKeyQYIHRTVHPFXRHX-UHFFFAOYSA-N
MW283.28 g/mol
LogP-0.93
Rot. Bonds7

About ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate

ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate (PubChem CID 64580116) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate
PubChem CID64580116
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-5-13-9(16)6-8-7-10(17)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,16)(H2,14,15,17,19)
InChIKeyQYIHRTVHPFXRHX-UHFFFAOYSA-N
XLogP-0.93
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate (CID 64580116) is ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate?
The InChIKey is QYIHRTVHPFXRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-20-11(18)4-3-5-13-9(16)6-8-7-10(17)15-12(19)14-8/h7H,2-6H2,1H3,(H,13,16)(H2,14,15,17,19).
What are the key properties of ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate?
ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate is sourced from PubChem (CID 64580116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).