(4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H31FN6O2 — CID 164929005

About (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 164929005) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 164929005
• Molecular Formula: C26H31FN6O2
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.25
• IUPAC Name: (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3ccc(F)c(C(C)(C)C)c3)cn2)n1
• InChI: InChI=1S/C26H31FN6O2/c1-15(2)21-14-35-25(34)33(21)22-9-10-28-24(32-22)31-16(3)23-29-12-18(13-30-23)17-7-8-20(27)19(11-17)26(4,5)6/h7-13,15-16,21H,14H2,1-6H3,(H,28,31,32)/t16-,21+/m0/s1
• InChIKey: DBOQMHVTJQELHK-HRAATJIYSA-N
• XLogP: 5.52
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 164929005) is (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3ccc(F)c(C(C)(C)C)c3)cn2)n1.

What is the InChIKey of (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is DBOQMHVTJQELHK-HRAATJIYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-15(2)21-14-35-25(34)33(21)22-9-10-28-24(32-22)31-16(3)23-29-12-18(13-30-23)17-7-8-20(27)19(11-17)26(4,5)6/h7-13,15-16,21H,14H2,1-6H3,(H,28,31,32)/t16-,21+/m0/s1.

What are the key properties of (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 478.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[2-[[(1S)-1-[5-(3-tert-butyl-4-fluorophenyl)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 164929005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).