6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine

C24H29IN6O — CID 143533368

About 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine

6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine (PubChem CID 143533368) has the molecular formula C24H29IN6O and a molecular weight of 544.44 g/mol. Its IUPAC name is 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine
• PubChem CID: 143533368
• Molecular Formula: C24H29IN6O
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine
• SMILES: CCCN(CCC)c1cc(N/N=C/c2cccc(I)c2)nc(OCCc2ccccn2)n1
• InChI: InChI=1S/C24H29IN6O/c1-3-13-31(14-4-2)23-17-22(30-27-18-19-8-7-9-20(25)16-19)28-24(29-23)32-15-11-21-10-5-6-12-26-21/h5-10,12,16-18H,3-4,11,13-15H2,1-2H3,(H,28,29,30)/b27-18+
• InChIKey: LZEVWBPYEZENKU-OVVQPSECSA-N
• XLogP: 5.17
• TPSA: 75.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine (CID 143533368) is 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine is CCCN(CCC)c1cc(N/N=C/c2cccc(I)c2)nc(OCCc2ccccn2)n1.

What is the InChIKey of 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine?

The InChIKey is LZEVWBPYEZENKU-OVVQPSECSA-N. The full InChI is InChI=1S/C24H29IN6O/c1-3-13-31(14-4-2)23-17-22(30-27-18-19-8-7-9-20(25)16-19)28-24(29-23)32-15-11-21-10-5-6-12-26-21/h5-10,12,16-18H,3-4,11,13-15H2,1-2H3,(H,28,29,30)/b27-18+.

What are the key properties of 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine?

6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine has a molecular weight of 544.44 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine is sourced from PubChem (CID 143533368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).