(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one

C12H18N4O2 — CID 7340043

IUPAC(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one
SMILESCCO/C=C1/C(=O)N=C(N2CCCCC2)N=C1N
InChIInChI=1S/C12H18N4O2/c1-2-18-8-9-10(13)14-12(15-11(9)17)16-6-4-3-5-7-16/h8H,2-7H2,1H3,(H2,13,14,15,17)/b9-8+
InChIKeyHOBJGGHHTQHSMG-CMDGGOBGSA-N
MW250.30 g/mol
LogP0.65
Rot. Bonds2

About (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one

(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one (PubChem CID 7340043) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one.

Molecular Properties

Compound Name(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one
PubChem CID7340043
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one
SMILESCCO/C=C1/C(=O)N=C(N2CCCCC2)N=C1N
InChIInChI=1S/C12H18N4O2/c1-2-18-8-9-10(13)14-12(15-11(9)17)16-6-4-3-5-7-16/h8H,2-7H2,1H3,(H2,13,14,15,17)/b9-8+
InChIKeyHOBJGGHHTQHSMG-CMDGGOBGSA-N
XLogP0.65
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one?
The IUPAC name of (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one (CID 7340043) is (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one.
What is the SMILES notation for (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one?
The canonical SMILES for (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one is CCO/C=C1/C(=O)N=C(N2CCCCC2)N=C1N.
What is the InChIKey of (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one?
The InChIKey is HOBJGGHHTQHSMG-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-2-18-8-9-10(13)14-12(15-11(9)17)16-6-4-3-5-7-16/h8H,2-7H2,1H3,(H2,13,14,15,17)/b9-8+.
What are the key properties of (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one?
(5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one has a molecular weight of 250.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-amino-5-(ethoxymethylidene)-2-piperidin-1-ylpyrimidin-4-one is sourced from PubChem (CID 7340043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).