(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile

C13H15N3O2 — CID 12846416

IUPAC(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCCO/C=C1\CCC(C)n2c1ncc(C#N)c2=O
InChIInChI=1S/C13H15N3O2/c1-3-18-8-10-5-4-9(2)16-12(10)15-7-11(6-14)13(16)17/h7-9H,3-5H2,1-2H3/b10-8+
InChIKeyOKKZLYMEAMRLFR-CSKARUKUSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds2

About (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile

(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 12846416) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
PubChem CID12846416
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
SMILESCCO/C=C1\CCC(C)n2c1ncc(C#N)c2=O
InChIInChI=1S/C13H15N3O2/c1-3-18-8-10-5-4-9(2)16-12(10)15-7-11(6-14)13(16)17/h7-9H,3-5H2,1-2H3/b10-8+
InChIKeyOKKZLYMEAMRLFR-CSKARUKUSA-N
XLogP1.85
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 134875553
(9E)-9-(dimethylaminomethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 15570128
9-(dimethylaminomethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 53633444
(9E)-9-(hydroxymethylidene)-3,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 135818324
(9Z)-9-(hydroxymethylidene)-3,6-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 136302348
(9E)-9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 136316883
(9E)-9-(hydroxymethylidene)-6,8-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 136317034

Frequently Asked Questions

What is the IUPAC name of (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?
The IUPAC name of (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile (CID 12846416) is (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile is CCO/C=C1\CCC(C)n2c1ncc(C#N)c2=O.
What is the InChIKey of (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?
The InChIKey is OKKZLYMEAMRLFR-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-8-10-5-4-9(2)16-12(10)15-7-11(6-14)13(16)17/h7-9H,3-5H2,1-2H3/b10-8+.
What are the key properties of (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?
(9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-(ethoxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 12846416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).