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

C19H19N5O2S — CID 135644755

IUPAC2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-10-16(25)24-17(13-5-7-15(27-2)8-6-13)22-18(23-19(24)21-12)20-11-14-4-3-9-26-14/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyXEYKIAZKFKYARX-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.98
Rot. Bonds4

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

2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135644755) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135644755
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C19H19N5O2S/c1-12-10-16(25)24-17(13-5-7-15(27-2)8-6-13)22-18(23-19(24)21-12)20-11-14-4-3-9-26-14/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23)
InChIKeyXEYKIAZKFKYARX-UHFFFAOYSA-N
XLogP2.98
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 135644755) is 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is CSc1ccc(C2N/C(=N/Cc3ccco3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is XEYKIAZKFKYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-10-16(25)24-17(13-5-7-15(27-2)8-6-13)22-18(23-19(24)21-12)20-11-14-4-3-9-26-14/h3-10,17H,11H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 381.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylimino)-8-methyl-4-(4-methylsulfanylphenyl)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135644755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).