2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane

C25H26N4O2 — CID 158745649

IUPAC2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane
SMILESC.Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-].Cc1nc2cccc[n+]2c(C)c1[O-]
InChIInChI=1S/C14H12N2O.C10H10N2O.CH4/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9;1-7-10(13)8(2)12-6-4-3-5-9(12)11-7;/h3-8H,1-2H3;3-6H,1-2H3;1H4
InChIKeyIMVVTCGZHSQJDO-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.81
Rot. Bonds

About 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane

2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane (PubChem CID 158745649) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane.

Molecular Properties

Compound Name2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane
PubChem CID158745649
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane
SMILESC.Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-].Cc1nc2cccc[n+]2c(C)c1[O-]
InChIInChI=1S/C14H12N2O.C10H10N2O.CH4/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9;1-7-10(13)8(2)12-6-4-3-5-9(12)11-7;/h3-8H,1-2H3;3-6H,1-2H3;1H4
InChIKeyIMVVTCGZHSQJDO-UHFFFAOYSA-N
XLogP2.81
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane 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

8,9-diaza-2-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,8,11,13,15,17-nonaene
CID 53356369
6-methylbenzo[b]quinolizin-5-ium hexafluorophosphate
CID 19381116
2-naphthalen-1-yl-1-oxidotriazol-1-ium
CID 125484032
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
2,3-dimethylpyrazino[2,3-b]phenazine
CID 101041837
1-methoxy-2-oxidoisoquinolin-2-ium
CID 154511636
1-methylbenzo[a]quinolizin-5-ium
CID 14709339
2-tert-butyl-3-methylbenzo[f]quinoxaline
CID 170036564
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
CID 159400609
iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
2-methyl-5-[(E)-2-naphthalen-1-ylethenyl]pyridine
CID 6011457

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane?
The IUPAC name of 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane (CID 158745649) is 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane.
What is the SMILES notation for 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane?
The canonical SMILES for 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane is C.Cc1nc2c3ccccc3cc[n+]2c(C)c1[O-].Cc1nc2cccc[n+]2c(C)c1[O-].
What is the InChIKey of 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane?
The InChIKey is IMVVTCGZHSQJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O.C10H10N2O.CH4/c1-9-13(17)10(2)16-8-7-11-5-3-4-6-12(11)14(16)15-9;1-7-10(13)8(2)12-6-4-3-5-9(12)11-7;/h3-8H,1-2H3;3-6H,1-2H3;1H4.
What are the key properties of 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane?
2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane has a molecular weight of 414.51 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate;2,4-dimethylpyrimido[2,1-a]isoquinolin-5-ium-3-olate;methane is sourced from PubChem (CID 158745649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).