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

C25H30N4O2 — CID 66493654

IUPAC7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(CCCO)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C25H30N4O2/c1-18-9-7-12-23(19(18)2)28-16-27(13-8-14-30)17-29-24(31)22(20(3)26-25(28)29)15-21-10-5-4-6-11-21/h4-7,9-12,30H,8,13-17H2,1-3H3
InChIKeyGCERYSWUYRUVCM-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.51
Rot. Bonds6

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

7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493654) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493654
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(CCCO)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C25H30N4O2/c1-18-9-7-12-23(19(18)2)28-16-27(13-8-14-30)17-29-24(31)22(20(3)26-25(28)29)15-21-10-5-4-6-11-21/h4-7,9-12,30H,8,13-17H2,1-3H3
InChIKeyGCERYSWUYRUVCM-UHFFFAOYSA-N
XLogP3.51
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cccc(N2CN(CCCO)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C.
What is the InChIKey of 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is GCERYSWUYRUVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18-9-7-12-23(19(18)2)28-16-27(13-8-14-30)17-29-24(31)22(20(3)26-25(28)29)15-21-10-5-4-6-11-21/h4-7,9-12,30H,8,13-17H2,1-3H3.
What are the key properties of 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 418.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(2,3-dimethylphenyl)-3-(3-hydroxypropyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).