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

C30H32N4O2 — CID 66493078

IUPAC7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(Cc3ccc(C)cc3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C30H32N4O2/c1-4-36-27-16-14-26(15-17-27)33-20-32(19-25-12-10-22(2)11-13-25)21-34-29(35)28(23(3)31-30(33)34)18-24-8-6-5-7-9-24/h5-17H,4,18-21H2,1-3H3
InChIKeyNVJJDNCODZFEKG-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.42
Rot. Bonds7

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

7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493078) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493078
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(Cc3ccc(C)cc3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C30H32N4O2/c1-4-36-27-16-14-26(15-17-27)33-20-32(19-25-12-10-22(2)11-13-25)21-34-29(35)28(23(3)31-30(33)34)18-24-8-6-5-7-9-24/h5-17H,4,18-21H2,1-3H3
InChIKeyNVJJDNCODZFEKG-UHFFFAOYSA-N
XLogP5.42
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493078) is 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN(Cc3ccc(C)cc3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is NVJJDNCODZFEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-4-36-27-16-14-26(15-17-27)33-20-32(19-25-12-10-22(2)11-13-25)21-34-29(35)28(23(3)31-30(33)34)18-24-8-6-5-7-9-24/h5-17H,4,18-21H2,1-3H3.
What are the key properties of 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 480.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(4-ethoxyphenyl)-8-methyl-3-[(4-methylphenyl)methyl]-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).