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

C15H20ClN3O3 — CID 134875708

IUPACethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C(\Cl)N(C)C
InChIInChI=1S/C15H20ClN3O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9H,5-7H2,1-4H3/b12-10-
InChIKeyFOCAOZZYEXICHO-BENRWUELSA-N
MW325.80 g/mol
LogP2.24
Rot. Bonds3

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

ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 134875708) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID134875708
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Nameethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C(\Cl)N(C)C
InChIInChI=1S/C15H20ClN3O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9H,5-7H2,1-4H3/b12-10-
InChIKeyFOCAOZZYEXICHO-BENRWUELSA-N
XLogP2.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rimazolium Metilsulfate
CID 71939
Rimazolium
CID 71940
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-6-methyl-4-oxo-, ethyl ester
CID 208414
4H-Pyrido(1,2-a)pyrimidine-3-carboxylic acid, 6,7,8,9-tetrahydro-6-methyl-4-oxo-, metyl ester
CID 118082
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
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
MZ 214
CID 214569
4H-Pyrido(1,2-a)pyrimidinium, 6,7,8,9-tetrahydro-3-carboxy-1,6-dimethyl-4-oxo-, methyl sulfate, butyl ester
CID 214571
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

Frequently Asked Questions

What is the IUPAC name of ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 134875708) is ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C(\Cl)N(C)C.
What is the InChIKey of ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is FOCAOZZYEXICHO-BENRWUELSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-5-22-15(21)11-8-17-13-10(12(16)18(3)4)7-6-9(2)19(13)14(11)20/h8-9H,5-7H2,1-4H3/b12-10-.
What are the key properties of ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134875708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).