6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one

C20H23Cl2FN4O2 — CID 162369005

About 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one

6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one (PubChem CID 162369005) has the molecular formula C20H23Cl2FN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one
• PubChem CID: 162369005
• Molecular Formula: C20H23Cl2FN4O2
• Molecular Weight: 441.33 g/mol
• Exact Mass: 440.12
• IUPAC Name: 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@H](C)[C@H]3N)cc(=O)n1-c1c(F)ccc(Cl)c1Cl
• InChI: InChI=1S/C20H23Cl2FN4O2/c1-11-19(24)20(10-29-11)5-7-26(8-6-20)15-9-16(28)27(12(2)25-15)18-14(23)4-3-13(21)17(18)22/h3-4,9,11,19H,5-8,10,24H2,1-2H3/t11-,19-/m1/s1
• InChIKey: ZFBFRPDAJOBGCY-NSPYISDASA-N
• XLogP: 3.32
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.33
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one?

The IUPAC name of 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one (CID 162369005) is 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one.

What is the SMILES notation for 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one?

The canonical SMILES for 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@H](C)[C@H]3N)cc(=O)n1-c1c(F)ccc(Cl)c1Cl.

What is the InChIKey of 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one?

The InChIKey is ZFBFRPDAJOBGCY-NSPYISDASA-N. The full InChI is InChI=1S/C20H23Cl2FN4O2/c1-11-19(24)20(10-29-11)5-7-26(8-6-20)15-9-16(28)27(12(2)25-15)18-14(23)4-3-13(21)17(18)22/h3-4,9,11,19H,5-8,10,24H2,1-2H3/t11-,19-/m1/s1.

What are the key properties of 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one?

6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one has a molecular weight of 441.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichloro-6-fluorophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 162369005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).