2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile

C24H24N6O — CID 123631731

About 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile

2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile (PubChem CID 123631731) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
• PubChem CID: 123631731
• Molecular Formula: C24H24N6O
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.20
• IUPAC Name: 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
• SMILES: C/C(=N\CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
• InChI: InChI=1S/C24H24N6O/c1-18(26-13-11-25)19-2-4-20(5-3-19)23-10-12-27-24(29-23)28-21-6-8-22(9-7-21)30-14-16-31-17-15-30/h2-10,12H,13-17H2,1H3,(H,27,28,29)/b26-18+
• InChIKey: ZZHAVKUTKUWDHN-NLRVBDNBSA-N
• XLogP: 4.06
• TPSA: 86.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile?

The IUPAC name of 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile (CID 123631731) is 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile.

What is the SMILES notation for 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile?

The canonical SMILES for 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile is C/C(=N\CC#N)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.

What is the InChIKey of 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile?

The InChIKey is ZZHAVKUTKUWDHN-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H24N6O/c1-18(26-13-11-25)19-2-4-20(5-3-19)23-10-12-27-24(29-23)28-21-6-8-22(9-7-21)30-14-16-31-17-15-30/h2-10,12H,13-17H2,1H3,(H,27,28,29)/b26-18+.

What are the key properties of 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile?

2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile has a molecular weight of 412.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile is sourced from PubChem (CID 123631731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).