methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate

C13H18N2O4 — CID 79013895

IUPACmethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCCCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O
InChIInChI=1S/C13H18N2O4/c1-4-7-14-8-6-11(16)15(13(14)18)9-5-10(2)12(17)19-3/h5-6,8H,4,7,9H2,1-3H3
InChIKeyVYUYIICUSSIIGT-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.54
Rot. Bonds5

About methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate

methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate (PubChem CID 79013895) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate
PubChem CID79013895
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate
SMILESCCCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O
InChIInChI=1S/C13H18N2O4/c1-4-7-14-8-6-11(16)15(13(14)18)9-5-10(2)12(17)19-3/h5-6,8H,4,7,9H2,1-3H3
InChIKeyVYUYIICUSSIIGT-UHFFFAOYSA-N
XLogP0.54
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate (CID 79013895) is methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate is CCCn1ccc(=O)n(CC=C(C)C(=O)OC)c1=O.
What is the InChIKey of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate?
The InChIKey is VYUYIICUSSIIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-7-14-8-6-11(16)15(13(14)18)9-5-10(2)12(17)19-3/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate?
methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 79013895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).