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

C25H36N4O — CID 66493657

IUPAC3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC(C)C1C)CN2c1ccc(C)cc1C
InChIInChI=1S/C25H36N4O/c1-7-21-20(6)26-25-28(22-12-11-16(2)13-18(22)4)14-27(15-29(25)24(21)30)23-10-8-9-17(3)19(23)5/h11-13,17,19,23H,7-10,14-15H2,1-6H3
InChIKeyUDXGUHHUISRPEF-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.92
Rot. Bonds3

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

3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493657) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493657
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCC(C)C1C)CN2c1ccc(C)cc1C
InChIInChI=1S/C25H36N4O/c1-7-21-20(6)26-25-28(22-12-11-16(2)13-18(22)4)14-27(15-29(25)24(21)30)23-10-8-9-17(3)19(23)5/h11-13,17,19,23H,7-10,14-15H2,1-6H3
InChIKeyUDXGUHHUISRPEF-UHFFFAOYSA-N
XLogP4.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493657) is 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCC(C)C1C)CN2c1ccc(C)cc1C.
What is the InChIKey of 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is UDXGUHHUISRPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-7-21-20(6)26-25-28(22-12-11-16(2)13-18(22)4)14-27(15-29(25)24(21)30)23-10-8-9-17(3)19(23)5/h11-13,17,19,23H,7-10,14-15H2,1-6H3.
What are the key properties of 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 408.59 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclohexyl)-1-(2,4-dimethylphenyl)-7-ethyl-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).