7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C24H28N4O3 — CID 43865556

IUPAC7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOCCN1CN(c2ccccc2OC)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C24H28N4O3/c1-18-20(15-19-9-5-4-6-10-19)23(29)28-17-26(13-14-30-2)16-27(24(28)25-18)21-11-7-8-12-22(21)31-3/h4-12H,13-17H2,1-3H3
InChIKeyXSLKUQDTISUIIG-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.17
Rot. Bonds7

About 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865556) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865556
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOCCN1CN(c2ccccc2OC)c2nc(C)c(Cc3ccccc3)c(=O)n2C1
InChIInChI=1S/C24H28N4O3/c1-18-20(15-19-9-5-4-6-10-19)23(29)28-17-26(13-14-30-2)16-27(24(28)25-18)21-11-7-8-12-22(21)31-3/h4-12H,13-17H2,1-3H3
InChIKeyXSLKUQDTISUIIG-UHFFFAOYSA-N
XLogP3.17
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493282
7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493355
7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493654
7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493526
7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493623
7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492884
7-benzyl-1-(4-fluorophenyl)-8-methyl-3-(3-methylbutyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492728
7-benzyl-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492832
7-benzyl-8-methyl-3-(3-methylbutyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492892
3-cyclopropyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865547
7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492882
3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493377

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865556) is 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COCCN1CN(c2ccccc2OC)c2nc(C)c(Cc3ccccc3)c(=O)n2C1.
What is the InChIKey of 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is XSLKUQDTISUIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-18-20(15-19-9-5-4-6-10-19)23(29)28-17-26(13-14-30-2)16-27(24(28)25-18)21-11-7-8-12-22(21)31-3/h4-12H,13-17H2,1-3H3.
What are the key properties of 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 420.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).