ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H35F3N6O — CID 177204444

About ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 177204444) has the molecular formula C20H35F3N6O and a molecular weight of 432.54 g/mol. Its IUPAC name is ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 177204444
• Molecular Formula: C20H35F3N6O
• Molecular Weight: 432.54 g/mol
• Exact Mass: 432.28
• IUPAC Name: ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: CC.CNCCCNc1nc(NC2(CCN3CCOCC3)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C18H29F3N6O.C2H6/c1-22-6-2-7-23-15-14(18(19,20)21)13-24-16(25-15)26-17(3-4-17)5-8-27-9-11-28-12-10-27;1-2/h13,22H,2-12H2,1H3,(H2,23,24,25,26);1-2H3
• InChIKey: VZFHTXKGGZIRSI-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 74.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.54
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 177204444) is ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC.CNCCCNc1nc(NC2(CCN3CCOCC3)CC2)ncc1C(F)(F)F.

What is the InChIKey of ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is VZFHTXKGGZIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N6O.C2H6/c1-22-6-2-7-23-15-14(18(19,20)21)13-24-16(25-15)26-17(3-4-17)5-8-27-9-11-28-12-10-27;1-2/h13,22H,2-12H2,1H3,(H2,23,24,25,26);1-2H3.

What are the key properties of ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?

ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 432.54 g/mol, XLogP of 3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-N-[3-(methylamino)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 177204444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).