6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one

C24H27Cl2IN6O3 — CID 146364610

About 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one

6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one (PubChem CID 146364610) has the molecular formula C24H27Cl2IN6O3 and a molecular weight of 645.33 g/mol. Its IUPAC name is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one
• PubChem CID: 146364610
• Molecular Formula: C24H27Cl2IN6O3
• Molecular Weight: 645.33 g/mol
• Exact Mass: 644.06
• IUPAC Name: 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one
• SMILES: Cc1c(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O
• InChI: InChI=1S/C24H27Cl2IN6O3/c1-13-22(32-10-7-24(8-11-32)12-35-21(27)20(24)28)29-14(2)33(23(13)34)15-4-5-16(19(26)18(15)25)36-17-6-9-31(3)30-17/h4-6,9,20-21H,7-8,10-12,28H2,1-3H3/t20-,21-/m1/s1
• InChIKey: PWDOHHUQLOCBGR-NHCUHLMSSA-N
• XLogP: 4.39
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.33
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one?

The IUPAC name of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one (CID 146364610) is 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one.

What is the SMILES notation for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one?

The canonical SMILES for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](I)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O.

What is the InChIKey of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one?

The InChIKey is PWDOHHUQLOCBGR-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H27Cl2IN6O3/c1-13-22(32-10-7-24(8-11-32)12-35-21(27)20(24)28)29-14(2)33(23(13)34)15-4-5-16(19(26)18(15)25)36-17-6-9-31(3)30-17/h4-6,9,20-21H,7-8,10-12,28H2,1-3H3/t20-,21-/m1/s1.

What are the key properties of 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one?

6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one has a molecular weight of 645.33 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 146364610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).