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

C24H30ClN5O3 — CID 144707901

About 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(oxolan-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-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 144707901) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 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-(oxolan-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-(oxolan-3-yl)pyrimidin-4-amine
• PubChem CID: 144707901
• Molecular Formula: C24H30ClN5O3
• Molecular Weight: 471.99 g/mol
• Exact Mass: 471.20
• IUPAC Name: 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(oxolan-3-yl)pyrimidin-4-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(NC3CCOC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C24H30ClN5O3/c1-14-22(21-15(2)30-33-16(21)3)28-24(29-23(14)27-17-8-11-31-13-17)19-12-18(6-7-20(19)25)32-10-5-9-26-4/h6-7,12,17,26H,5,8-11,13H2,1-4H3,(H,27,28,29)
• InChIKey: DGDMXTHXSWIFME-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 94.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.99
LogP ≤ 5	4.57
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-(oxolan-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-(oxolan-3-yl)pyrimidin-4-amine (CID 144707901) is 2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(oxolan-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-(oxolan-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-(oxolan-3-yl)pyrimidin-4-amine is CNCCCOc1ccc(Cl)c(-c2nc(NC3CCOC3)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-(oxolan-3-yl)pyrimidin-4-amine?

The InChIKey is DGDMXTHXSWIFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-14-22(21-15(2)30-33-16(21)3)28-24(29-23(14)27-17-8-11-31-13-17)19-12-18(6-7-20(19)25)32-10-5-9-26-4/h6-7,12,17,26H,5,8-11,13H2,1-4H3,(H,27,28,29).

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-(oxolan-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-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 471.99 g/mol, XLogP of 4.57, 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-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 144707901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).