3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C24H27Cl2N5O3 — CID 163850553

About 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 163850553) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
• PubChem CID: 163850553
• Molecular Formula: C24H27Cl2N5O3
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
• InChI: InChI=1S/C24H27Cl2N5O3/c1-15-13-24(14-33-15)7-10-30(11-8-24)19-12-21(32)31(16(2)27-19)17-4-5-18(23(26)22(17)25)34-20-6-9-29(3)28-20/h4-6,9,12,15H,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1
• InChIKey: OTZRAXOMHZLKDK-HNNXBMFYSA-N
• XLogP: 4.77
• TPSA: 74.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (CID 163850553) is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

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

The canonical SMILES for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)cc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.

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

The InChIKey is OTZRAXOMHZLKDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c1-15-13-24(14-33-15)7-10-30(11-8-24)19-12-21(32)31(16(2)27-19)17-4-5-18(23(26)22(17)25)34-20-6-9-29(3)28-20/h4-6,9,12,15H,7-8,10-11,13-14H2,1-3H3/t15-/m0/s1.

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

3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 504.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 163850553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).