4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid

C22H21N3O4 — CID 118474071

About 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid

4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid (PubChem CID 118474071) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid
• PubChem CID: 118474071
• Molecular Formula: C22H21N3O4
• Molecular Weight: 391.43 g/mol
• Exact Mass: 391.15
• IUPAC Name: 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid
• SMILES: COc1ccc(C2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(=O)O)cc2)nc1
• InChI: InChI=1S/C22H21N3O4/c1-13-23-11-19(14-3-5-15(6-4-14)22(26)27)21(25-13)29-12-16-9-18(16)20-8-7-17(28-2)10-24-20/h3-8,10-11,16,18H,9,12H2,1-2H3,(H,26,27)/t16-,18?/m1/s1
• InChIKey: KTARMTJTAYYQEZ-PYUWXLGESA-N
• XLogP: 3.74
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.43
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?

The IUPAC name of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid (CID 118474071) is 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?

The canonical SMILES for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid is COc1ccc(C2C[C@@H]2COc2nc(C)ncc2-c2ccc(C(=O)O)cc2)nc1.

What is the InChIKey of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?

The InChIKey is KTARMTJTAYYQEZ-PYUWXLGESA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-23-11-19(14-3-5-15(6-4-14)22(26)27)21(25-13)29-12-16-9-18(16)20-8-7-17(28-2)10-24-20/h3-8,10-11,16,18H,9,12H2,1-2H3,(H,26,27)/t16-,18?/m1/s1.

What are the key properties of 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid?

4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 118474071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).