N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

C27H30N4O2 — CID 45188828

About N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide

N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45188828) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45188828
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: Cc1cc(C)cc(NC(=O)C2CC23CCN(Cc2ccc(Oc4ncccn4)cc2)CC3)c1
• InChI: InChI=1S/C27H30N4O2/c1-19-14-20(2)16-22(15-19)30-25(32)24-17-27(24)8-12-31(13-9-27)18-21-4-6-23(7-5-21)33-26-28-10-3-11-29-26/h3-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-2H3,(H,30,32)
• InChIKey: LPIBFJPCLIHEHW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45188828) is N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C)cc(NC(=O)C2CC23CCN(Cc2ccc(Oc4ncccn4)cc2)CC3)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is LPIBFJPCLIHEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-14-20(2)16-22(15-19)30-25(32)24-17-27(24)8-12-31(13-9-27)18-21-4-6-23(7-5-21)33-26-28-10-3-11-29-26/h3-7,10-11,14-16,24H,8-9,12-13,17-18H2,1-2H3,(H,30,32).

What are the key properties of N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide?

N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45188828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).