4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine

C23H27I2N6O- — CID 156834982

About 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine

4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine (PubChem CID 156834982) has the molecular formula C23H27I2N6O- and a molecular weight of 657.32 g/mol. Its IUPAC name is 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine
• PubChem CID: 156834982
• Molecular Formula: C23H27I2N6O-
• Molecular Weight: 657.32 g/mol
• Exact Mass: 657.03
• IUPAC Name: 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine
• SMILES: C=I[I-]N1CCc2nc(Nc3ccc(N)cc3)nc(Oc3c(C)cc(N)cc3C)c2CC1
• InChI: InChI=1S/C23H27I2N6O/c1-14-12-17(27)13-15(2)21(14)32-22-19-8-10-31(25-24-3)11-9-20(19)29-23(30-22)28-18-6-4-16(26)5-7-18/h4-7,12-13H,3,8-11,26-27H2,1-2H3,(H,28,29,30)/q-1
• InChIKey: BSQAVVBIGIWBLE-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 102.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.32
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine?

The IUPAC name of 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine (CID 156834982) is 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine is C=I[I-]N1CCc2nc(Nc3ccc(N)cc3)nc(Oc3c(C)cc(N)cc3C)c2CC1.

What is the InChIKey of 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine?

The InChIKey is BSQAVVBIGIWBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27I2N6O/c1-14-12-17(27)13-15(2)21(14)32-22-19-8-10-31(25-24-3)11-9-20(19)29-23(30-22)28-18-6-4-16(26)5-7-18/h4-7,12-13H,3,8-11,26-27H2,1-2H3,(H,28,29,30)/q-1.

What are the key properties of 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine?

4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine has a molecular weight of 657.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-amino-2,6-dimethylphenoxy)-7-(methylidene-λ3-iodanyl)iodanuidyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 156834982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).