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

C21H30N4O — CID 66493639

IUPAC1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(C)cc2C)c2nc(C)c(C)c(=O)n2C1
InChIInChI=1S/C21H30N4O/c1-6-7-8-11-23-13-24(19-10-9-15(2)12-16(19)3)21-22-18(5)17(4)20(26)25(21)14-23/h9-10,12H,6-8,11,13-14H2,1-5H3
InChIKeyJNTIHNXIOPUMBB-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.04
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493639) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493639
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCCN1CN(c2ccc(C)cc2C)c2nc(C)c(C)c(=O)n2C1
InChIInChI=1S/C21H30N4O/c1-6-7-8-11-23-13-24(19-10-9-15(2)12-16(19)3)21-22-18(5)17(4)20(26)25(21)14-23/h9-10,12H,6-8,11,13-14H2,1-5H3
InChIKeyJNTIHNXIOPUMBB-UHFFFAOYSA-N
XLogP4.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493639) is 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCCN1CN(c2ccc(C)cc2C)c2nc(C)c(C)c(=O)n2C1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is JNTIHNXIOPUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-6-7-8-11-23-13-24(19-10-9-15(2)12-16(19)3)21-22-18(5)17(4)20(26)25(21)14-23/h9-10,12H,6-8,11,13-14H2,1-5H3.
What are the key properties of 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 354.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-7,8-dimethyl-3-pentyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).