4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine

C23H26F2N4O4 — CID 134171990

About 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine

4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine (PubChem CID 134171990) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 134171990
• Molecular Formula: C23H26F2N4O4
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.19
• IUPAC Name: 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
• SMILES: C=C(OCC)c1cc(COCC(C)(F)F)nc(Nc2ccc(-c3cnc(C)o3)c(OC)c2)n1
• InChI: InChI=1S/C23H26F2N4O4/c1-6-32-14(2)19-9-17(12-31-13-23(4,24)25)28-22(29-19)27-16-7-8-18(20(10-16)30-5)21-11-26-15(3)33-21/h7-11H,2,6,12-13H2,1,3-5H3,(H,27,28,29)
• InChIKey: AXTSYLCMRQTKKX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine (CID 134171990) is 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine is C=C(OCC)c1cc(COCC(C)(F)F)nc(Nc2ccc(-c3cnc(C)o3)c(OC)c2)n1.

What is the InChIKey of 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine?

The InChIKey is AXTSYLCMRQTKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-6-32-14(2)19-9-17(12-31-13-23(4,24)25)28-22(29-19)27-16-7-8-18(20(10-16)30-5)21-11-26-15(3)33-21/h7-11H,2,6,12-13H2,1,3-5H3,(H,27,28,29).

What are the key properties of 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine?

4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine has a molecular weight of 460.48 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-difluoropropoxymethyl)-6-(1-ethoxyethenyl)-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 134171990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).