8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C19H23N5O2 — CID 135762306

IUPAC8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(C2N/C(=N/CC3CCCO3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H23N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h5-8,10,15,17H,3-4,9,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyCSKUUUAXGAGGTK-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.96
Rot. Bonds3

About 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135762306) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135762306
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(C2N/C(=N/CC3CCCO3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H23N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h5-8,10,15,17H,3-4,9,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyCSKUUUAXGAGGTK-UHFFFAOYSA-N
XLogP1.96
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-[(4-chlorophenyl)methylimino]-4-(4-fluorophenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 136800551
(4R)-8-methyl-4-(4-methylphenyl)-2-morpholin-4-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136774632
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
6-methyl-2-(4-methylphenyl)-N-(oxolan-2-ylmethyl)chromen-4-imine
CID 5146613
6-methyl-2-[(4-methylphenyl)methylamino]-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109324696
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1033629
5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95095149
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 30479133
5-methyl-1-[2-(oxolan-2-yl)ethyl]pyridin-2-one
CID 166647748
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 938580

Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 135762306) is 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(C2N/C(=N/CC3CCCO3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is CSKUUUAXGAGGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-5-7-14(8-6-12)17-22-18(20-11-15-4-3-9-26-15)23-19-21-13(2)10-16(25)24(17)19/h5-8,10,15,17H,3-4,9,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 353.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(4-methylphenyl)-2-(oxolan-2-ylmethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135762306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).