2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C21H21N5O — CID 135427164

IUPAC2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(C2N/C(=N/Cc3ccccc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O/c1-14-8-10-17(11-9-14)19-24-20(22-13-16-6-4-3-5-7-16)25-21-23-15(2)12-18(27)26(19)21/h3-12,19H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyYLJSHUSEFTUBCI-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.98
Rot. Bonds3

About 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135427164) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135427164
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(C2N/C(=N/Cc3ccccc3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H21N5O/c1-14-8-10-17(11-9-14)19-24-20(22-13-16-6-4-3-5-7-16)25-21-23-15(2)12-18(27)26(19)21/h3-12,19H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyYLJSHUSEFTUBCI-UHFFFAOYSA-N
XLogP2.98
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-2-[(phenylmethyl)amino]-4(3H)-pyrimidinone
CID 135421723
2-(Benzylamino)-6-(4-methylphenyl)-4-pyrimidinol
CID 135459328
2-(4-Benzylpiperazin-1-yl)-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 135577790
4-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-[2-(3-(R)-Aminopiperidin-1-yl)-6-oxo-4-phenyl-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11188314
2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 135441852
8-methyl-4-(4-methylphenyl)-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 667372
7-Methyl-9-[(4-methylphenyl)methylamino]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179709
3-[5-(4-Benzylpiperazin-1-yl)pentyl]-6-phenylpyrimidin-4-one
CID 134131151
2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one
CID 135414578
2-[4-(diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135485468

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 135427164) is 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(C2N/C(=N/Cc3ccccc3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is YLJSHUSEFTUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-14-8-10-17(11-9-14)19-24-20(22-13-16-6-4-3-5-7-16)25-21-23-15(2)12-18(27)26(19)21/h3-12,19H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 359.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-8-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135427164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).