6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine

C20H16Cl3N5O — CID 158648773

About 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 158648773) has the molecular formula C20H16Cl3N5O and a molecular weight of 448.74 g/mol. Its IUPAC name is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 158648773
• Molecular Formula: C20H16Cl3N5O
• Molecular Weight: 448.74 g/mol
• Exact Mass: 447.04
• IUPAC Name: 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine
• SMILES: C=CC(=C)N1CC(Oc2cc3c(Nc4c(Cl)cc(Cl)cc4Cl)ncnc3cn2)C1
• InChI: InChI=1S/C20H16Cl3N5O/c1-3-11(2)28-8-13(9-28)29-18-6-14-17(7-24-18)25-10-26-20(14)27-19-15(22)4-12(21)5-16(19)23/h3-7,10,13H,1-2,8-9H2,(H,25,26,27)
• InChIKey: AKLFNQDWMNWZBZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine (CID 158648773) is 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine is C=CC(=C)N1CC(Oc2cc3c(Nc4c(Cl)cc(Cl)cc4Cl)ncnc3cn2)C1.

What is the InChIKey of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is AKLFNQDWMNWZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N5O/c1-3-11(2)28-8-13(9-28)29-18-6-14-17(7-24-18)25-10-26-20(14)27-19-15(22)4-12(21)5-16(19)23/h3-7,10,13H,1-2,8-9H2,(H,25,26,27).

What are the key properties of 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine?

6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 448.74 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-buta-1,3-dien-2-ylazetidin-3-yl)oxy-N-(2,4,6-trichlorophenyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158648773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).