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

C27H32N4O2 — CID 66493172

IUPAC7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(C1CCCCC1C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-9-7-8-12-25(19)29-17-30(27-28-21(3)20(2)26(32)31(27)18-29)22-13-15-24(16-14-22)33-23-10-5-4-6-11-23/h4-6,10-11,13-16,19,25H,7-9,12,17-18H2,1-3H3
InChIKeyWACRQJDLUMCCDX-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.60
Rot. Bonds4

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

7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493172) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493172
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(C1CCCCC1C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O2/c1-19-9-7-8-12-25(19)29-17-30(27-28-21(3)20(2)26(32)31(27)18-29)22-13-15-24(16-14-22)33-23-10-5-4-6-11-23/h4-6,10-11,13-16,19,25H,7-9,12,17-18H2,1-3H3
InChIKeyWACRQJDLUMCCDX-UHFFFAOYSA-N
XLogP5.60
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493172) is 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(C1CCCCC1C)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WACRQJDLUMCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-9-7-8-12-25(19)29-17-30(27-28-21(3)20(2)26(32)31(27)18-29)22-13-15-24(16-14-22)33-23-10-5-4-6-11-23/h4-6,10-11,13-16,19,25H,7-9,12,17-18H2,1-3H3.
What are the key properties of 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 444.58 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(2-methylcyclohexyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).