2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile

C24H21ClN6O — CID 122542398

About 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 122542398) has the molecular formula C24H21ClN6O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile
• PubChem CID: 122542398
• Molecular Formula: C24H21ClN6O
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1nc(N)nc(N)c1C#N)C1=C(c2ccccc2)CCc2c(Cl)cccc2C1=O
• InChI: InChI=1S/C24H21ClN6O/c1-13(29-23-18(12-26)22(27)30-24(28)31-23)20-15(14-6-3-2-4-7-14)10-11-16-17(21(20)32)8-5-9-19(16)25/h2-9,13H,10-11H2,1H3,(H5,27,28,29,30,31)
• InChIKey: IOLBJZCBPVDDCK-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile (CID 122542398) is 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)nc(N)c1C#N)C1=C(c2ccccc2)CCc2c(Cl)cccc2C1=O.

What is the InChIKey of 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile?

The InChIKey is IOLBJZCBPVDDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O/c1-13(29-23-18(12-26)22(27)30-24(28)31-23)20-15(14-6-3-2-4-7-14)10-11-16-17(21(20)32)8-5-9-19(16)25/h2-9,13H,10-11H2,1H3,(H5,27,28,29,30,31).

What are the key properties of 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile?

2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 444.93 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-[1-(1-chloro-5-oxo-7-phenyl-8,9-dihydrobenzo[7]annulen-6-yl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122542398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).