[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C21H20N4O5 — CID 16617809

IUPAC[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O5/c1-2-11-25-19(22)17(20(28)24-21(25)29)15(26)12-30-16(27)9-8-14-6-3-5-13-7-4-10-23-18(13)14/h3-10H,2,11-12,22H2,1H3,(H,24,28,29)/b9-8+
InChIKeyMIQXSPAWHHIXQN-CMDGGOBGSA-N
MW408.41 g/mol
LogP1.52
Rot. Bonds7

About [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617809) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617809
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESCCCn1c(N)c(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O
InChIInChI=1S/C21H20N4O5/c1-2-11-25-19(22)17(20(28)24-21(25)29)15(26)12-30-16(27)9-8-14-6-3-5-13-7-4-10-23-18(13)14/h3-10H,2,11-12,22H2,1H3,(H,24,28,29)/b9-8+
InChIKeyMIQXSPAWHHIXQN-CMDGGOBGSA-N
XLogP1.52
TPSA137.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617809) is [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is CCCn1c(N)c(C(=O)COC(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O.
What is the InChIKey of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is MIQXSPAWHHIXQN-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-11-25-19(22)17(20(28)24-21(25)29)15(26)12-30-16(27)9-8-14-6-3-5-13-7-4-10-23-18(13)14/h3-10H,2,11-12,22H2,1H3,(H,24,28,29)/b9-8+.
What are the key properties of [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 408.41 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).