3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C18H24N4O3 — CID 43865469

IUPAC3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(CCCO)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C18H24N4O3/c1-13-14(2)19-18-21(15-5-7-16(25-3)8-6-15)11-20(9-4-10-23)12-22(18)17(13)24/h5-8,23H,4,9-12H2,1-3H3
InChIKeyYWUSOUQVWHHXEK-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.62
Rot. Bonds5

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

3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865469) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865469
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(CCCO)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C18H24N4O3/c1-13-14(2)19-18-21(15-5-7-16(25-3)8-6-15)11-20(9-4-10-23)12-22(18)17(13)24/h5-8,23H,4,9-12H2,1-3H3
InChIKeyYWUSOUQVWHHXEK-UHFFFAOYSA-N
XLogP1.62
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492795
3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 42654181
1-(4-ethylphenyl)-7,8-dimethyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492860
7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493149
7,8-dimethyl-1-phenyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492499
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493195
7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 42653274
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
3-[(2-methoxyphenyl)methyl]-7,8-dimethyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492475
1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492697
3-[(2-methoxyphenyl)methyl]-7,8-dimethyl-1-phenyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 42655392
3-(2-hydroxyethyl)-7,8-dimethyl-1-[3-(trifluoromethyl)phenyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865507

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 43865469) is 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN(CCCO)Cn3c2nc(C)c(C)c3=O)cc1.
What is the InChIKey of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is YWUSOUQVWHHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13-14(2)19-18-21(15-5-7-16(25-3)8-6-15)11-20(9-4-10-23)12-22(18)17(13)24/h5-8,23H,4,9-12H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 344.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).