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

C26H26N4O3 — CID 66493282

IUPAC7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(Cc2ccco2)Cn2c1nc(C)c(Cc1ccccc1)c2=O
InChIInChI=1S/C26H26N4O3/c1-19-22(15-20-9-4-3-5-10-20)25(31)30-18-28(16-21-11-8-14-33-21)17-29(26(30)27-19)23-12-6-7-13-24(23)32-2/h3-14H,15-18H2,1-2H3
InChIKeyFLLHZQPOKJNULP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.31
Rot. Bonds6

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

7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493282) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493282
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(Cc2ccco2)Cn2c1nc(C)c(Cc1ccccc1)c2=O
InChIInChI=1S/C26H26N4O3/c1-19-22(15-20-9-4-3-5-10-20)25(31)30-18-28(16-21-11-8-14-33-21)17-29(26(30)27-19)23-12-6-7-13-24(23)32-2/h3-14H,15-18H2,1-2H3
InChIKeyFLLHZQPOKJNULP-UHFFFAOYSA-N
XLogP4.31
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493282) is 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1N1CN(Cc2ccco2)Cn2c1nc(C)c(Cc1ccccc1)c2=O.
What is the InChIKey of 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FLLHZQPOKJNULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-19-22(15-20-9-4-3-5-10-20)25(31)30-18-28(16-21-11-8-14-33-21)17-29(26(30)27-19)23-12-6-7-13-24(23)32-2/h3-14H,15-18H2,1-2H3.
What are the key properties of 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 442.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(furan-2-ylmethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).