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

C14H20N2O4 — CID 79023603

IUPACmethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate
SMILESCCCn1ccc(=O)n(CC=C(CC)C(=O)OC)c1=O
InChIInChI=1S/C14H20N2O4/c1-4-8-15-9-7-12(17)16(14(15)19)10-6-11(5-2)13(18)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyDAKLMDPHWYNCOP-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.93
Rot. Bonds6

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

methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate (PubChem CID 79023603) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate
PubChem CID79023603
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate
SMILESCCCn1ccc(=O)n(CC=C(CC)C(=O)OC)c1=O
InChIInChI=1S/C14H20N2O4/c1-4-8-15-9-7-12(17)16(14(15)19)10-6-11(5-2)13(18)20-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyDAKLMDPHWYNCOP-UHFFFAOYSA-N
XLogP0.93
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.93
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-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate (CID 79023603) is methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate is CCCn1ccc(=O)n(CC=C(CC)C(=O)OC)c1=O.
What is the InChIKey of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate?
The InChIKey is DAKLMDPHWYNCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-8-15-9-7-12(17)16(14(15)19)10-6-11(5-2)13(18)20-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate?
methyl 4-(2,6-dioxo-3-propylpyrimidin-1-yl)-2-ethylbut-2-enoate has a molecular weight of 280.32 g/mol, XLogP of 0.93, 6 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-ethylbut-2-enoate is sourced from PubChem (CID 79023603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).