5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

C21H31N9O — CID 44589720

About 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (PubChem CID 44589720) has the molecular formula C21H31N9O and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
• PubChem CID: 44589720
• Molecular Formula: C21H31N9O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.27
• IUPAC Name: 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
• SMILES: CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CNCCN(C)C)o1
• InChI: InChI=1S/C21H31N9O/c1-4-8-24-19-17(20-29-28-18(31-20)15-23-12-13-30(2)3)14-26-21(27-19)25-11-7-16-5-9-22-10-6-16/h5-6,9-10,14,23H,4,7-8,11-13,15H2,1-3H3,(H2,24,25,26,27)
• InChIKey: XACGTPVRQGFTLN-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine (CID 44589720) is 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is CCCNc1nc(NCCc2ccncc2)ncc1-c1nnc(CNCCN(C)C)o1.

What is the InChIKey of 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

The InChIKey is XACGTPVRQGFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O/c1-4-8-24-19-17(20-29-28-18(31-20)15-23-12-13-30(2)3)14-26-21(27-19)25-11-7-16-5-9-22-10-6-16/h5-6,9-10,14,23H,4,7-8,11-13,15H2,1-3H3,(H2,24,25,26,27).

What are the key properties of 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine?

5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine has a molecular weight of 425.54 g/mol, XLogP of 2.05, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2-(dimethylamino)ethylamino]methyl]-1,3,4-oxadiazol-2-yl]-4-N-propyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 44589720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).