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

C26H30N4O3 — CID 43865495

IUPAC7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(CC3CCCO3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C26H30N4O3/c1-19-24(15-20-7-4-3-5-8-20)25(31)30-18-28(16-23-9-6-14-33-23)17-29(26(30)27-19)21-10-12-22(32-2)13-11-21/h3-5,7-8,10-13,23H,6,9,14-18H2,1-2H3
InChIKeyVIEGALFNFKBFEN-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.70
Rot. Bonds6

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

7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 43865495) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID43865495
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN(CC3CCCO3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C26H30N4O3/c1-19-24(15-20-7-4-3-5-8-20)25(31)30-18-28(16-23-9-6-14-33-23)17-29(26(30)27-19)21-10-12-22(32-2)13-11-21/h3-5,7-8,10-13,23H,6,9,14-18H2,1-2H3
InChIKeyVIEGALFNFKBFEN-UHFFFAOYSA-N
XLogP3.70
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 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) is 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN(CC3CCCO3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is VIEGALFNFKBFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-19-24(15-20-7-4-3-5-8-20)25(31)30-18-28(16-23-9-6-14-33-23)17-29(26(30)27-19)21-10-12-22(32-2)13-11-21/h3-5,7-8,10-13,23H,6,9,14-18H2,1-2H3.
What are the key properties of 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 446.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(4-methoxyphenyl)-8-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 43865495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).