(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine

C₁₅H₁₉ClFN₃ — CID 152721529

About (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine

(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine (PubChem CID 152721529) has the molecular formula C₁₅H₁₉ClFN₃ and a molecular weight of 295.79 g/mol. Its IUPAC name is (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine.

Molecular Properties

• Compound Name: (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
• PubChem CID: 152721529
• Molecular Formula: C₁₅H₁₉ClFN₃
• Molecular Weight: 295.79 g/mol
• Exact Mass: 295.13
• IUPAC Name: (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine
• SMILES: CC(NC1=N[C@@H](F)N(C(C)C)C=C1)c1cccc(Cl)c1
• InChI: InChI=1S/C15H19ClFN3/c1-10(2)20-8-7-14(19-15(20)17)18-11(3)12-5-4-6-13(16)9-12/h4-11,15H,1-3H3,(H,18,19)/t11?,15-/m1/s1
• InChIKey: ZVSSTEBOAXDYMO-JOPIAHFSSA-N
• XLogP: 3.88
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.79
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?

The IUPAC name of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine (CID 152721529) is (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine.

What is the SMILES notation for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?

The canonical SMILES for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine is CC(NC1=N[C@@H](F)N(C(C)C)C=C1)c1cccc(Cl)c1.

What is the InChIKey of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?

The InChIKey is ZVSSTEBOAXDYMO-JOPIAHFSSA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-10(2)20-8-7-14(19-15(20)17)18-11(3)12-5-4-6-13(16)9-12/h4-11,15H,1-3H3,(H,18,19)/t11?,15-/m1/s1.

What are the key properties of (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine?

(2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine has a molecular weight of 295.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(3-chlorophenyl)ethyl]-2-fluoro-1-propan-2-yl-2H-pyrimidin-4-amine is sourced from PubChem (CID 152721529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152721529 — identifiers, structure, computed properties (public domain)

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