2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine

C25H32ClN5O3 — CID 144708043

About 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine (PubChem CID 144708043) has the molecular formula C25H32ClN5O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine
• PubChem CID: 144708043
• Molecular Formula: C25H32ClN5O3
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.22
• IUPAC Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3COC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C25H32ClN5O3/c1-14-11-18(13-33-14)28-24-15(2)23(22-16(3)31-34-17(22)4)29-25(30-24)20-12-19(7-8-21(20)26)32-10-6-9-27-5/h7-8,12,14,18,27H,6,9-11,13H2,1-5H3,(H,28,29,30)
• InChIKey: DDHLQQWQRTTXQQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine?

The IUPAC name of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine (CID 144708043) is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine?

The canonical SMILES for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3COC(C)C3)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine?

The InChIKey is DDHLQQWQRTTXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O3/c1-14-11-18(13-33-14)28-24-15(2)23(22-16(3)31-34-17(22)4)29-25(30-24)20-12-19(7-8-21(20)26)32-10-6-9-27-5/h7-8,12,14,18,27H,6,9-11,13H2,1-5H3,(H,28,29,30).

What are the key properties of 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine?

2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine has a molecular weight of 486.02 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 144708043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).