1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid

C24H28N4O3 — CID 154964765

About 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid

1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid (PubChem CID 154964765) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 154964765
• Molecular Formula: C24H28N4O3
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.22
• IUPAC Name: 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid
• SMILES: CNC(Cc1ccc(-c2ncc(C3=CCCCC3)cn2)cc1)C(=O)N1CC(C(=O)O)C1
• InChI: InChI=1S/C24H28N4O3/c1-25-21(23(29)28-14-20(15-28)24(30)31)11-16-7-9-18(10-8-16)22-26-12-19(13-27-22)17-5-3-2-4-6-17/h5,7-10,12-13,20-21,25H,2-4,6,11,14-15H2,1H3,(H,30,31)
• InChIKey: WMBNRWFPYIPCKM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid (CID 154964765) is 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid is CNC(Cc1ccc(-c2ncc(C3=CCCCC3)cn2)cc1)C(=O)N1CC(C(=O)O)C1.

What is the InChIKey of 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid?

The InChIKey is WMBNRWFPYIPCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-25-21(23(29)28-14-20(15-28)24(30)31)11-16-7-9-18(10-8-16)22-26-12-19(13-27-22)17-5-3-2-4-6-17/h5,7-10,12-13,20-21,25H,2-4,6,11,14-15H2,1H3,(H,30,31).

What are the key properties of 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid?

1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid has a molecular weight of 420.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(cyclohexen-1-yl)pyrimidin-2-yl]phenyl]-2-(methylamino)propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 154964765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).