3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C22H30N4O2 — CID 66493368

IUPAC3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(C2CCCCCC2)Cn2c1nc(C)c(C)c2=O
InChIInChI=1S/C22H30N4O2/c1-16-17(2)23-22-25(19-12-8-9-13-20(19)28-3)14-24(15-26(22)21(16)27)18-10-6-4-5-7-11-18/h8-9,12-13,18H,4-7,10-11,14-15H2,1-3H3
InChIKeyCXLNUSYOYYGTPR-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.96
Rot. Bonds3

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

3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493368) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493368
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCOc1ccccc1N1CN(C2CCCCCC2)Cn2c1nc(C)c(C)c2=O
InChIInChI=1S/C22H30N4O2/c1-16-17(2)23-22-25(19-12-8-9-13-20(19)28-3)14-24(15-26(22)21(16)27)18-10-6-4-5-7-11-18/h8-9,12-13,18H,4-7,10-11,14-15H2,1-3H3
InChIKeyCXLNUSYOYYGTPR-UHFFFAOYSA-N
XLogP3.96
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493360
3-cyclopentyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493415
7-benzyl-3-cyclohexyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493355
3-cyclopropyl-7-ethyl-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865547
7-benzyl-3-cyclopentyl-1-(2,3-dimethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493669
3-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493377
3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493159
3-cyclopentyl-7-ethyl-8-methyl-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492561
3-cyclopentyl-7-ethyl-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492766
7-benzyl-3-(2-methoxyethyl)-1-(2-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 43865556
1-(2,3-dimethylphenyl)-7-ethyl-8-methyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493550
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

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493368) is 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1N1CN(C2CCCCCC2)Cn2c1nc(C)c(C)c2=O.
What is the InChIKey of 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is CXLNUSYOYYGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-17(2)23-22-25(19-12-8-9-13-20(19)28-3)14-24(15-26(22)21(16)27)18-10-6-4-5-7-11-18/h8-9,12-13,18H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 382.51 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(2-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).