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

C22H24N4O2 — CID 42654181

IUPAC3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(Cc3ccccc3)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C22H24N4O2/c1-16-17(2)23-22-25(19-9-11-20(28-3)12-10-19)14-24(15-26(22)21(16)27)13-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyQCQQEBBBWDTABH-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.44
Rot. Bonds4

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

3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 42654181) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID42654181
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(Cc3ccccc3)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C22H24N4O2/c1-16-17(2)23-22-25(19-9-11-20(28-3)12-10-19)14-24(15-26(22)21(16)27)13-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
InChIKeyQCQQEBBBWDTABH-UHFFFAOYSA-N
XLogP3.44
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 42654181) is 3-benzyl-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-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN(Cc3ccccc3)Cn3c2nc(C)c(C)c3=O)cc1.
What is the InChIKey of 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QCQQEBBBWDTABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-17(2)23-22-25(19-9-11-20(28-3)12-10-19)14-24(15-26(22)21(16)27)13-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3.
What are the key properties of 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 376.46 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 42654181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).