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

C14H18N2O3S — CID 154247854

IUPACethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C(C)S
InChIInChI=1S/C14H18N2O3S/c1-4-19-14(18)11-7-15-12-10(9(3)20)6-5-8(2)16(12)13(11)17/h7-8,20H,4-6H2,1-3H3
InChIKeyIBTIUNVYSJWOFK-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.44
Rot. Bonds2

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

ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 154247854) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID154247854
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C(C)S
InChIInChI=1S/C14H18N2O3S/c1-4-19-14(18)11-7-15-12-10(9(3)20)6-5-8(2)16(12)13(11)17/h7-8,20H,4-6H2,1-3H3
InChIKeyIBTIUNVYSJWOFK-UHFFFAOYSA-N
XLogP2.44
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (9Z)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 136813205
2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
CID 85441304
ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 150644953
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 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 177476049
ethyl 1-(2-amino-2-oxoethyl)-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748533
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
(9E)-6-methyl-4-oxo-9-(phenylhydrazinylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 12823339
ethyl 8-fluoro-2-methyl-10-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 176762496
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 154247854) is ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CCC2=C(C)S.
What is the InChIKey of ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is IBTIUNVYSJWOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-19-14(18)11-7-15-12-10(9(3)20)6-5-8(2)16(12)13(11)17/h7-8,20H,4-6H2,1-3H3.
What are the key properties of ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 154247854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).