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

C27H32N4O2 — CID 66493355

IUPAC7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(C2CCCCC2)Cn2c1nc(C)c(Cc1ccccc1)c2=O
InChIInChI=1S/C27H32N4O2/c1-20-23(17-21-11-5-3-6-12-21)26(32)31-19-29(22-13-7-4-8-14-22)18-30(27(31)28-20)24-15-9-10-16-25(24)33-2/h3,5-6,9-12,15-16,22H,4,7-8,13-14,17-19H2,1-2H3
InChIKeySDOLKDKSXXTDKI-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.85
Rot. Bonds5

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

7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493355) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493355
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(C2CCCCC2)Cn2c1nc(C)c(Cc1ccccc1)c2=O
InChIInChI=1S/C27H32N4O2/c1-20-23(17-21-11-5-3-6-12-21)26(32)31-19-29(22-13-7-4-8-14-22)18-30(27(31)28-20)24-15-9-10-16-25(24)33-2/h3,5-6,9-12,15-16,22H,4,7-8,13-14,17-19H2,1-2H3
InChIKeySDOLKDKSXXTDKI-UHFFFAOYSA-N
XLogP4.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493355) is 7-benzyl-3-cyclohexyl-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-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1N1CN(C2CCCCC2)Cn2c1nc(C)c(Cc1ccccc1)c2=O.
What is the InChIKey of 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is SDOLKDKSXXTDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-20-23(17-21-11-5-3-6-12-21)26(32)31-19-29(22-13-7-4-8-14-22)18-30(27(31)28-20)24-15-9-10-16-25(24)33-2/h3,5-6,9-12,15-16,22H,4,7-8,13-14,17-19H2,1-2H3.
What are the key properties of 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 444.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).