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

C25H30N4O2 — CID 66493117

IUPAC1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(CCc3ccccc3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C25H30N4O2/c1-4-23-19(3)26-25-28(21-11-13-22(14-12-21)31-5-2)17-27(18-29(25)24(23)30)16-15-20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3
InChIKeyRHWUDTXHUSWOEG-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.12
Rot. Bonds7

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

1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493117) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493117
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(CCc3ccccc3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C25H30N4O2/c1-4-23-19(3)26-25-28(21-11-13-22(14-12-21)31-5-2)17-27(18-29(25)24(23)30)16-15-20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3
InChIKeyRHWUDTXHUSWOEG-UHFFFAOYSA-N
XLogP4.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493136
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
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
1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493108
7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493127
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492700
1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propan-2-yl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493137
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492815
3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492795
7-ethyl-8-methyl-1-(4-phenoxyphenyl)-3-(pyridin-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493074
7-benzyl-3-butyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492884
7-ethyl-1-(4-methoxyphenyl)-8-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865485

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493117) is 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN(CCc3ccccc3)Cn3c2nc(C)c(CC)c3=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is RHWUDTXHUSWOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-4-23-19(3)26-25-28(21-11-13-22(14-12-21)31-5-2)17-27(18-29(25)24(23)30)16-15-20-9-7-6-8-10-20/h6-14H,4-5,15-18H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 418.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).