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

C27H32N4O2 — CID 66493159

IUPAC3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCCC1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O2/c1-3-25-20(2)28-27-30(18-29(19-31(27)26(25)32)21-10-6-4-7-11-21)22-14-16-24(17-15-22)33-23-12-8-5-9-13-23/h5,8-9,12-17,21H,3-4,6-7,10-11,18-19H2,1-2H3
InChIKeyXQRKZEMYVXQNBQ-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.61
Rot. Bonds5

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

3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493159) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493159
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(C1CCCCC1)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H32N4O2/c1-3-25-20(2)28-27-30(18-29(19-31(27)26(25)32)21-10-6-4-7-11-21)22-14-16-24(17-15-22)33-23-12-8-5-9-13-23/h5,8-9,12-17,21H,3-4,6-7,10-11,18-19H2,1-2H3
InChIKeyXQRKZEMYVXQNBQ-UHFFFAOYSA-N
XLogP5.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493159) is 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(C1CCCCC1)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is XQRKZEMYVXQNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-25-20(2)28-27-30(18-29(19-31(27)26(25)32)21-10-6-4-7-11-21)22-14-16-24(17-15-22)33-23-12-8-5-9-13-23/h5,8-9,12-17,21H,3-4,6-7,10-11,18-19H2,1-2H3.
What are the key properties of 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-cyclohexyl-7-ethyl-8-methyl-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 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-ethyl-8-methyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).