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

C27H35N5O2 — CID 66493070

IUPAC7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C27H35N5O2/c1-5-34-24-14-12-23(13-15-24)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-22-10-7-6-8-11-22/h6-8,10-15H,5,9,16-20H2,1-4H3
InChIKeyBMYOWDBSIBLXBH-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.86
Rot. Bonds9

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

7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493070) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493070
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C27H35N5O2/c1-5-34-24-14-12-23(13-15-24)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-22-10-7-6-8-11-22/h6-8,10-15H,5,9,16-20H2,1-4H3
InChIKeyBMYOWDBSIBLXBH-UHFFFAOYSA-N
XLogP3.86
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493078
1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493117
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-3-butyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492832
1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493136
3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492795
7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492809
7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493127
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-[2-(cyclohexen-1-yl)ethyl]-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493020
7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865495

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493070) is 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is BMYOWDBSIBLXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-5-34-24-14-12-23(13-15-24)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-22-10-7-6-8-11-22/h6-8,10-15H,5,9,16-20H2,1-4H3.
What are the key properties of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 461.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).