(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one

C12H18N4O2 — CID 154777148

IUPAC(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILES[H]/N=C1\N=C(N2CCCCC2)NC(=O)\C1=C\OCC
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
LogP0.86
Rot. Bonds2

About (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one

(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 154777148) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID154777148
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILES[H]/N=C1\N=C(N2CCCCC2)NC(=O)\C1=C\OCC
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
XLogP0.86
TPSA77.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 154777148) is (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one is [H]/N=C1\N=C(N2CCCCC2)NC(=O)\C1=C\OCC.
What is the InChIKey of (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-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)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one?
(5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 250.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(ethoxymethylidene)-4-imino-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 154777148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).