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

C26H32N4O2 — CID 66493127

IUPAC7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(Oc3ccccc3)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C26H32N4O2/c1-4-6-10-17-28-18-29(26-27-20(3)24(5-2)25(31)30(26)19-28)21-13-15-23(16-14-21)32-22-11-8-7-9-12-22/h7-9,11-16H,4-6,10,17-19H2,1-3H3
InChIKeyWDNBKRLHTXODNX-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.47
Rot. Bonds8

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

7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493127) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493127
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(Oc3ccccc3)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C26H32N4O2/c1-4-6-10-17-28-18-29(26-27-20(3)24(5-2)25(31)30(26)19-28)21-13-15-23(16-14-21)32-22-11-8-7-9-12-22/h7-9,11-16H,4-6,10,17-19H2,1-3H3
InChIKeyWDNBKRLHTXODNX-UHFFFAOYSA-N
XLogP5.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493127) is 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCCN1CN(c2ccc(Oc3ccccc3)cc2)c2nc(C)c(CC)c(=O)n2C1.
What is the InChIKey of 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WDNBKRLHTXODNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-4-6-10-17-28-18-29(26-27-20(3)24(5-2)25(31)30(26)19-28)21-13-15-23(16-14-21)32-22-11-8-7-9-12-22/h7-9,11-16H,4-6,10,17-19H2,1-3H3.
What are the key properties of 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 432.57 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-methyl-3-pentyl-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).