N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C19H23Br2N7O2 — CID 4168312

About N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 4168312) has the molecular formula C19H23Br2N7O2 and a molecular weight of 541.25 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
• PubChem CID: 4168312
• Molecular Formula: C19H23Br2N7O2
• Molecular Weight: 541.25 g/mol
• Exact Mass: 539.03
• IUPAC Name: N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
• SMILES: COc1c(Br)cc(Br)cc1C=NNc1nc(N2CCCC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C19H23Br2N7O2/c1-29-16-13(10-14(20)11-15(16)21)12-22-26-17-23-18(27-4-2-3-5-27)25-19(24-17)28-6-8-30-9-7-28/h10-12H,2-9H2,1H3,(H,23,24,25,26)
• InChIKey: ASHJMYILFFFFRC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.25
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 4168312) is N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?

The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is COc1c(Br)cc(Br)cc1C=NNc1nc(N2CCCC2)nc(N2CCOCC2)n1.

What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?

The InChIKey is ASHJMYILFFFFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br2N7O2/c1-29-16-13(10-14(20)11-15(16)21)12-22-26-17-23-18(27-4-2-3-5-27)25-19(24-17)28-6-8-30-9-7-28/h10-12H,2-9H2,1H3,(H,23,24,25,26).

What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?

N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 541.25 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 4168312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).