4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid

C13H18N2O4 — CID 79023602

IUPAC4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCCn1ccc(=O)n(CC=C(CC)C(=O)O)c1=O
InChIInChI=1S/C13H18N2O4/c1-3-7-14-8-6-11(16)15(13(14)19)9-5-10(4-2)12(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyPUTKABNDQNQOJX-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.84
Rot. Bonds6

About 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid

4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 79023602) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid
PubChem CID79023602
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCCn1ccc(=O)n(CC=C(CC)C(=O)O)c1=O
InChIInChI=1S/C13H18N2O4/c1-3-7-14-8-6-11(16)15(13(14)19)9-5-10(4-2)12(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyPUTKABNDQNQOJX-UHFFFAOYSA-N
XLogP0.84
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid (CID 79023602) is 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid is CCCn1ccc(=O)n(CC=C(CC)C(=O)O)c1=O.
What is the InChIKey of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is PUTKABNDQNQOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-7-14-8-6-11(16)15(13(14)19)9-5-10(4-2)12(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid?
4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79023602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).