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

C20H23N3O3S — CID 150644953

IUPACethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CN(SC)c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-4-26-20(25)17-12-21-18-15(11-10-14(2)23(18)19(17)24)13-22(27-3)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyJARHAKCIKGPTSF-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.90
Rot. Bonds5

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

ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 150644953) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID150644953
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Nameethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CN(SC)c1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-4-26-20(25)17-12-21-18-15(11-10-14(2)23(18)19(17)24)13-22(27-3)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyJARHAKCIKGPTSF-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 150644953) is ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CN(SC)c1ccccc1.
What is the InChIKey of ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is JARHAKCIKGPTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-26-20(25)17-12-21-18-15(11-10-14(2)23(18)19(17)24)13-22(27-3)16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3.
What are the key properties of ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 150644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).