2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

C27H26N10O2 — CID 118677555

About 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 118677555) has the molecular formula C27H26N10O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 118677555
• Molecular Formula: C27H26N10O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
• SMILES: Cc1nccn1CCOc1cccc2nc(C(C)Nc3nc(N)nc(N)c3C#N)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C27H26N10O2/c1-16(32-24-19(15-28)23(29)34-27(30)35-24)25-33-20-9-6-10-21(39-14-13-36-12-11-31-17(36)2)22(20)26(38)37(25)18-7-4-3-5-8-18/h3-12,16H,13-14H2,1-2H3,(H5,29,30,32,34,35)
• InChIKey: OPAKIOVHYXWDSV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 175.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 118677555) is 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1nccn1CCOc1cccc2nc(C(C)Nc3nc(N)nc(N)c3C#N)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is OPAKIOVHYXWDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10O2/c1-16(32-24-19(15-28)23(29)34-27(30)35-24)25-33-20-9-6-10-21(39-14-13-36-12-11-31-17(36)2)22(20)26(38)37(25)18-7-4-3-5-8-18/h3-12,16H,13-14H2,1-2H3,(H5,29,30,32,34,35).

What are the key properties of 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 522.57 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[1-[5-[2-(2-methylimidazol-1-yl)ethoxy]-4-oxo-3-phenylquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118677555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).