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

C28H34N4O2 — CID 66493173

IUPAC3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(C1CCCC(C)C1C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H34N4O2/c1-19-9-8-12-26(20(19)2)30-17-31(28-29-22(4)21(3)27(33)32(28)18-30)23-13-15-25(16-14-23)34-24-10-6-5-7-11-24/h5-7,10-11,13-16,19-20,26H,8-9,12,17-18H2,1-4H3
InChIKeyRMCJBECCJCZLEW-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.85
Rot. Bonds4

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

3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493173) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493173
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(C1CCCC(C)C1C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H34N4O2/c1-19-9-8-12-26(20(19)2)30-17-31(28-29-22(4)21(3)27(33)32(28)18-30)23-13-15-25(16-14-23)34-24-10-6-5-7-11-24/h5-7,10-11,13-16,19-20,26H,8-9,12,17-18H2,1-4H3
InChIKeyRMCJBECCJCZLEW-UHFFFAOYSA-N
XLogP5.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

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Related Compounds

7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493172
1-(4-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492697
3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(3-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492965
7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493149
3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493159
1-(2-methoxyphenyl)-7,8-dimethyl-3-(2-methylcyclohexyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493360
3-benzyl-1-(4-methoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 42654181
7-ethyl-8-methyl-3-(2-methylcyclohexyl)-1-(4-methylphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492571
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
7,8-dimethyl-1-phenyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66492499
3-[(2-chlorophenyl)methyl]-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493059
7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 66493127

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493173) is 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(C1CCCC(C)C1C)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is RMCJBECCJCZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-9-8-12-26(20(19)2)30-17-31(28-29-22(4)21(3)27(33)32(28)18-30)23-13-15-25(16-14-23)34-24-10-6-5-7-11-24/h5-7,10-11,13-16,19-20,26H,8-9,12,17-18H2,1-4H3.
What are the key properties of 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 458.61 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylcyclohexyl)-7,8-dimethyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).