3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate

C16H18N2O5 — CID 173438351

IUPAC3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCc1c(C)nc2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)O.[H+]
InChIInChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZMYHGSPPJKQKD-BTJKTKAUSA-N
MW318.33 g/mol
LogP0.36
Rot. Bonds3

About 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate

3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 173438351) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID173438351
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCCc1c(C)nc2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)O.[H+]
InChIInChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRZMYHGSPPJKQKD-BTJKTKAUSA-N
XLogP0.36
TPSA111.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 173438351) is 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate is CCc1c(C)nc2cccc(C)n2c1=O.O=C([O-])/C=C\C(=O)O.[H+].
What is the InChIKey of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is RZMYHGSPPJKQKD-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H14N2O.C4H4O4/c1-4-10-9(3)13-11-7-5-6-8(2)14(11)12(10)15;5-3(6)1-2-4(7)8/h5-7H,4H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate?
3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,6-dimethylpyrido[1,2-a]pyrimidin-4-one;hydron;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 173438351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).