N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine

C24H27FN4O2 — CID 141362560

About N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine

N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine (PubChem CID 141362560) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine
• PubChem CID: 141362560
• Molecular Formula: C24H27FN4O2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.21
• IUPAC Name: N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine
• SMILES: CC(C)[C@H]1COCN1c1ccnc(N[C@@H](C)c2ccc(Oc3ccc(F)cc3)cc2)n1
• InChI: InChI=1S/C24H27FN4O2/c1-16(2)22-14-30-15-29(22)23-12-13-26-24(28-23)27-17(3)18-4-8-20(9-5-18)31-21-10-6-19(25)7-11-21/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,27,28)/t17-,22+/m0/s1
• InChIKey: ADLJBKZBHWAKHU-HTAPYJJXSA-N
• XLogP: 5.40
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine (CID 141362560) is N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine is CC(C)[C@H]1COCN1c1ccnc(N[C@@H](C)c2ccc(Oc3ccc(F)cc3)cc2)n1.

What is the InChIKey of N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine?

The InChIKey is ADLJBKZBHWAKHU-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16(2)22-14-30-15-29(22)23-12-13-26-24(28-23)27-17(3)18-4-8-20(9-5-18)31-21-10-6-19(25)7-11-21/h4-13,16-17,22H,14-15H2,1-3H3,(H,26,27,28)/t17-,22+/m0/s1.

What are the key properties of N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine?

N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine has a molecular weight of 422.50 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]-4-[(4S)-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 141362560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).