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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Related Compounds

2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
CID 85441304
ethyl (9Z)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 136813205
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 154247854
ethyl (9E)-9-[(E)-(3-hydroxyphenyl)methylidenehydrazinylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 15048383
ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 15048379
ethyl 1-(2-methoxyphenyl)-6-oxo-2-phenylpyrimidine-5-carboxylate
CID 118006121
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748491
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748486
ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
CID 7748721
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 7-oxo-1-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 13216595

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).