(4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

C21H20ClN5O2 — CID 136869137

About (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one

(4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 136869137) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

• Compound Name: (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
• PubChem CID: 136869137
• Molecular Formula: C21H20ClN5O2
• Molecular Weight: 409.88 g/mol
• Exact Mass: 409.13
• IUPAC Name: (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one
• SMILES: COc1ccccc1[C@@H]1N/C(=N/Cc2ccc(Cl)cc2)Nc2nc(C)cc(=O)n21
• InChI: InChI=1S/C21H20ClN5O2/c1-13-11-18(28)27-19(16-5-3-4-6-17(16)29-2)25-20(26-21(27)24-13)23-12-14-7-9-15(22)10-8-14/h3-11,19H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1
• InChIKey: BXYYXJHPMNVIAG-LJQANCHMSA-N
• XLogP: 3.33
• TPSA: 80.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.88
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?

The IUPAC name of (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one (CID 136869137) is (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one.

What is the SMILES notation for (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?

The canonical SMILES for (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is COc1ccccc1[C@@H]1N/C(=N/Cc2ccc(Cl)cc2)Nc2nc(C)cc(=O)n21.

What is the InChIKey of (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?

The InChIKey is BXYYXJHPMNVIAG-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-13-11-18(28)27-19(16-5-3-4-6-17(16)29-2)25-20(26-21(27)24-13)23-12-14-7-9-15(22)10-8-14/h3-11,19H,12H2,1-2H3,(H2,23,24,25,26)/t19-/m1/s1.

What are the key properties of (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one?

(4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 409.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[(4-chlorophenyl)methylimino]-4-(2-methoxyphenyl)-8-methyl-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 136869137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).