2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

C23H26ClF2N5O3 — CID 140938665

About 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine

2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (PubChem CID 140938665) has the molecular formula C23H26ClF2N5O3 and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• PubChem CID: 140938665
• Molecular Formula: C23H26ClF2N5O3
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.17
• IUPAC Name: 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
• SMILES: COCOc1ccc(Cl)c(-c2nc(NC3CCNCC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C23H26ClF2N5O3/c1-12-20(19-13(2)31-34-14(19)3)29-22(16-9-15(33-11-32-4)5-6-17(16)24)30-21(12)28-18-7-8-27-10-23(18,25)26/h5-6,9,18,27H,7-8,10-11H2,1-4H3,(H,28,29,30)
• InChIKey: NMBXYVPDPMNNOI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 94.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The IUPAC name of 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine (CID 140938665) is 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine.

What is the SMILES notation for 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The canonical SMILES for 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is COCOc1ccc(Cl)c(-c2nc(NC3CCNCC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.

What is the InChIKey of 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

The InChIKey is NMBXYVPDPMNNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O3/c1-12-20(19-13(2)31-34-14(19)3)29-22(16-9-15(33-11-32-4)5-6-17(16)24)30-21(12)28-18-7-8-27-10-23(18,25)26/h5-6,9,18,27H,7-8,10-11H2,1-4H3,(H,28,29,30).

What are the key properties of 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine?

2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine has a molecular weight of 493.94 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-(methoxymethoxy)phenyl]-N-(3,3-difluoropiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 140938665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).