2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C27H36N8O2 — CID 144945034

About 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 144945034) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
• PubChem CID: 144945034
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
• SMILES: [H]/N=C/c1cc(Nc2cc(N(C)CCN(C)C)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N
• InChI: InChI=1S/C27H36N8O2/c1-18(2)30-26(36)17-37-22-8-6-7-19(14-22)27-32-24(15-25(33-27)35(5)12-11-34(3)4)31-21-9-10-23(29)20(13-21)16-28/h6-10,13-16,18,28H,11-12,17,29H2,1-5H3,(H,30,36)(H,31,32,33)/b28-16+
• InChIKey: SQRKWGHSEJEXLK-LQKURTRISA-N
• XLogP: 3.37
• TPSA: 132.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 144945034) is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is [H]/N=C/c1cc(Nc2cc(N(C)CCN(C)C)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N.

What is the InChIKey of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

The InChIKey is SQRKWGHSEJEXLK-LQKURTRISA-N. The full InChI is InChI=1S/C27H36N8O2/c1-18(2)30-26(36)17-37-22-8-6-7-19(14-22)27-32-24(15-25(33-27)35(5)12-11-34(3)4)31-21-9-10-23(29)20(13-21)16-28/h6-10,13-16,18,28H,11-12,17,29H2,1-5H3,(H,30,36)(H,31,32,33)/b28-16+.

What are the key properties of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 504.64 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 144945034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).