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

C21H28N6OS — CID 136800714

IUPAC(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc([C@@H]2N/C(=N/CCN3CCCCC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H28N6OS/c1-15-14-18(28)27-19(16-6-8-17(29-2)9-7-16)24-20(25-21(27)23-15)22-10-13-26-11-4-3-5-12-26/h6-9,14,19H,3-5,10-13H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyQWNFYEDQAKPKPU-LJQANCHMSA-N
MW412.56 g/mol
LogP2.68
Rot. Bonds5

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

(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136800714) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID136800714
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc([C@@H]2N/C(=N/CCN3CCCCC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C21H28N6OS/c1-15-14-18(28)27-19(16-6-8-17(29-2)9-7-16)24-20(25-21(27)23-15)22-10-13-26-11-4-3-5-12-26/h6-9,14,19H,3-5,10-13H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1
InChIKeyQWNFYEDQAKPKPU-LJQANCHMSA-N
XLogP2.68
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.68
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 (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 136800714) is (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is CSc1ccc([C@@H]2N/C(=N/CCN3CCCCC3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is QWNFYEDQAKPKPU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-15-14-18(28)27-19(16-6-8-17(29-2)9-7-16)24-20(25-21(27)23-15)22-10-13-26-11-4-3-5-12-26/h6-9,14,19H,3-5,10-13H2,1-2H3,(H2,22,23,24,25)/t19-/m1/s1.
What are the key properties of (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?
(4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 412.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-methyl-4-(4-methylsulfanylphenyl)-2-(2-piperidin-1-ylethylimino)-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136800714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).