2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C19H18N6O — CID 135399424

IUPAC2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)NC2c1cccnc1
InChIInChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24)
InChIKeyJTSXGBXGUJXJQG-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.06
Rot. Bonds3

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

2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135399424) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135399424
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)NC2c1cccnc1
InChIInChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24)
InChIKeyJTSXGBXGUJXJQG-UHFFFAOYSA-N
XLogP2.06
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
4-Hydroxy-6-phenyl-2-(3-pyridinyl)-5-pyrimidinecarbonitrile
CID 135463837
6-Methyl-2-(3-pyridinyl)-4-pyrimidinol
CID 135439676
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Pyrido[2,3-d]pyrimidin-7-one 8
CID 5330336
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-3-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 10884041
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-2-oxo-3-(2-pyridin-2-yl-ethylamino)-2H-pyrazin-1-yl]-acetamide
CID 11004075
N-(4-Methylcyclohexyl)-1-(p-fluorobenzyl)-1,8-naphthyridin-2(1H)-on-3-carboxamide
CID 44157745
1-Ethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 651452

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 135399424) is 2-benzylimino-8-methyl-4-pyridin-3-yl-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-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)N/C(=N\Cc1ccccc1)NC2c1cccnc1.
What is the InChIKey of 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is JTSXGBXGUJXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13-10-16(26)25-17(15-8-5-9-20-12-15)23-18(24-19(25)22-13)21-11-14-6-3-2-4-7-14/h2-10,12,17H,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 346.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-8-methyl-4-pyridin-3-yl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135399424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).