2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

C21H17IN8O — CID 90236988

About 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 90236988) has the molecular formula C21H17IN8O and a molecular weight of 524.33 g/mol. Its IUPAC name is 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 90236988
• Molecular Formula: C21H17IN8O
• Molecular Weight: 524.33 g/mol
• Exact Mass: 524.06
• IUPAC Name: 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(N)nc(N)nc1NCCc1nc2c(I)cccc2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C21H17IN8O/c22-15-8-4-7-13-17(15)27-16(30(20(13)31)12-5-2-1-3-6-12)9-10-26-19-14(11-23)18(24)28-21(25)29-19/h1-8H,9-10H2,(H5,24,25,26,28,29)
• InChIKey: CGBQZULWCYZLIZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 148.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.33
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile (CID 90236988) is 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1NCCc1nc2c(I)cccc2c(=O)n1-c1ccccc1.

What is the InChIKey of 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is CGBQZULWCYZLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN8O/c22-15-8-4-7-13-17(15)27-16(30(20(13)31)12-5-2-1-3-6-12)9-10-26-19-14(11-23)18(24)28-21(25)29-19/h1-8H,9-10H2,(H5,24,25,26,28,29).

What are the key properties of 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 524.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[2-(8-iodo-4-oxo-3-phenylquinazolin-2-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90236988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).