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

C27H32N4O — CID 66493669

IUPAC7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(C3CCCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C27H32N4O/c1-19-10-9-15-25(20(19)2)30-17-29(23-13-7-8-14-23)18-31-26(32)24(21(3)28-27(30)31)16-22-11-5-4-6-12-22/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3
InChIKeyJEKPVLPEUILIFR-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.07
Rot. Bonds4

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

7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493669) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493669
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(C3CCCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C27H32N4O/c1-19-10-9-15-25(20(19)2)30-17-29(23-13-7-8-14-23)18-31-26(32)24(21(3)28-27(30)31)16-22-11-5-4-6-12-22/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3
InChIKeyJEKPVLPEUILIFR-UHFFFAOYSA-N
XLogP5.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493669) is 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cccc(N2CN(C3CCCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C.
What is the InChIKey of 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is JEKPVLPEUILIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-19-10-9-15-25(20(19)2)30-17-29(23-13-7-8-14-23)18-31-26(32)24(21(3)28-27(30)31)16-22-11-5-4-6-12-22/h4-6,9-12,15,23H,7-8,13-14,16-18H2,1-3H3.
What are the key properties of 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 428.58 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).