5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C22H21N7O — CID 44590193

About 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44590193) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
• PubChem CID: 44590193
• Molecular Formula: C22H21N7O
• Molecular Weight: 399.46 g/mol
• Exact Mass: 399.18
• IUPAC Name: 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
• SMILES: c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1
• InChI: InChI=1S/C22H21N7O/c1-2-4-17(5-3-1)26-19-18(21-29-28-20(30-21)16-6-7-16)14-25-22(27-19)24-13-10-15-8-11-23-12-9-15/h1-5,8-9,11-12,14,16H,6-7,10,13H2,(H2,24,25,26,27)
• InChIKey: QIFHLNBHFCPHQE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 101.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.46
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44590193) is 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is c1ccc(Nc2nc(NCCc3ccncc3)ncc2-c2nnc(C3CC3)o2)cc1.

What is the InChIKey of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The InChIKey is QIFHLNBHFCPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-4-17(5-3-1)26-19-18(21-29-28-20(30-21)16-6-7-16)14-25-22(27-19)24-13-10-15-8-11-23-12-9-15/h1-5,8-9,11-12,14,16H,6-7,10,13H2,(H2,24,25,26,27).

What are the key properties of 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 399.46 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-N-phenyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44590193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).