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

C23H27Cl2N5O2 — CID 144707902

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

5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine (PubChem CID 144707902) has the molecular formula C23H27Cl2N5O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
• PubChem CID: 144707902
• Molecular Formula: C23H27Cl2N5O2
• Molecular Weight: 476.41 g/mol
• Exact Mass: 475.15
• IUPAC Name: 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3CCC3)c(Cl)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C23H27Cl2N5O2/c1-13-19(14(2)32-30-13)21-20(25)23(27-15-6-4-7-15)29-22(28-21)17-12-16(8-9-18(17)24)31-11-5-10-26-3/h8-9,12,15,26H,4-7,10-11H2,1-3H3,(H,27,28,29)
• InChIKey: GFYURLHGGZQRHS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 85.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine?

The IUPAC name of 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine (CID 144707902) is 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine.

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

The canonical SMILES for 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCC3)c(Cl)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is GFYURLHGGZQRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2/c1-13-19(14(2)32-30-13)21-20(25)23(27-15-6-4-7-15)29-22(28-21)17-12-16(8-9-18(17)24)31-11-5-10-26-3/h8-9,12,15,26H,4-7,10-11H2,1-3H3,(H,27,28,29).

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

5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine has a molecular weight of 476.41 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-N-cyclobutyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 144707902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).