3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid

C18H23N5O2 — CID 95827284

About 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid

3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid (PubChem CID 95827284) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
• PubChem CID: 95827284
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid
• SMILES: Cc1cc(N2CCC[C@H](c3nc(C)cc(CCC(=O)O)n3)C2)ncn1
• InChI: InChI=1S/C18H23N5O2/c1-12-9-16(20-11-19-12)23-7-3-4-14(10-23)18-21-13(2)8-15(22-18)5-6-17(24)25/h8-9,11,14H,3-7,10H2,1-2H3,(H,24,25)/t14-/m0/s1
• InChIKey: DJVZTBGNGMQXOY-AWEZNQCLSA-N
• XLogP: 2.28
• TPSA: 92.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid?

The IUPAC name of 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid (CID 95827284) is 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid?

The canonical SMILES for 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid is Cc1cc(N2CCC[C@H](c3nc(C)cc(CCC(=O)O)n3)C2)ncn1.

What is the InChIKey of 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid?

The InChIKey is DJVZTBGNGMQXOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-9-16(20-11-19-12)23-7-3-4-14(10-23)18-21-13(2)8-15(22-18)5-6-17(24)25/h8-9,11,14H,3-7,10H2,1-2H3,(H,24,25)/t14-/m0/s1.

What are the key properties of 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid?

3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid has a molecular weight of 341.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-methyl-2-[(3S)-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 95827284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).