ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate

C13H16N2O4 — CID 136735816

IUPACethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CO
InChIInChI=1S/C13H16N2O4/c1-3-19-13(18)10-6-14-11-9(7-16)5-4-8(2)15(11)12(10)17/h6-8,16H,3-5H2,1-2H3
InChIKeyWWTRPFJKHOMVNY-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.67
Rot. Bonds2

About ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate

ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 136735816) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID136735816
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CO
InChIInChI=1S/C13H16N2O4/c1-3-19-13(18)10-6-14-11-9(7-16)5-4-8(2)15(11)12(10)17/h6-8,16H,3-5H2,1-2H3
InChIKeyWWTRPFJKHOMVNY-UHFFFAOYSA-N
XLogP1.67
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate with MolForge

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Related Compounds

Rimazolium
CID 71940
Rimazolium Metilsulfate
CID 71939
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-6-methyl-4-oxo-, ethyl ester
CID 208414
3-Propoxycarbonyl-pyrido(1,2A)pyrimidin-4-one,4,
CID 214560
4H-Pyrido(1,2-a)pyrimidinium, 6,7,8,9-tetrahydro-3-(ethoxycarbonyl)-1-ethyl-6-methyl-4-oxo-
CID 215459
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-9-(hydroxyimino)-6-methyl-4-oxo-, ethyl ester
CID 135580884
3Butoxycarbonylpyrido12apyrimidin4one56M
CID 214561
4H-Pyrido(1,2-a)pyrimidinium, 6,7,8,9-tetrahydro-3-carboxy-1,6-dimethyl-4-oxo-, methyl sulfate, propyl ester
CID 214567
ethyl (9E)-9-ethoxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 44283954
Ethyl (9Z)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-6,7,8,9-tetrahydro-4H-pyrido(1,2-a)pyrimidine-3-carboxylate
CID 5915168
Ethyl 9-(2-ethoxy-2-oxoethylidene)-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 5385044
ethyl (6S)-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 12473943

Frequently Asked Questions

What is the IUPAC name of ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 136735816) is ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CO.
What is the InChIKey of ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is WWTRPFJKHOMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-19-13(18)10-6-14-11-9(7-16)5-4-8(2)15(11)12(10)17/h6-8,16H,3-5H2,1-2H3.
What are the key properties of ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(hydroxymethylidene)-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 136735816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).