3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

C23H31ClN2O3 — CID 121467439

About 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (PubChem CID 121467439) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
• PubChem CID: 121467439
• Molecular Formula: C23H31ClN2O3
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.20
• IUPAC Name: 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
• SMILES: CC(C)C1=CN(CCC(=O)O)C(=O)N[C@]1(C)c1ccc(CCC2CCC2)c(Cl)c1
• InChI: InChI=1S/C23H31ClN2O3/c1-15(2)19-14-26(12-11-21(27)28)22(29)25-23(19,3)18-10-9-17(20(24)13-18)8-7-16-5-4-6-16/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,29)(H,27,28)/t23-/m1/s1
• InChIKey: RDWVNVOPEJCCTM-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The IUPAC name of 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (CID 121467439) is 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)N[C@]1(C)c1ccc(CCC2CCC2)c(Cl)c1.

What is the InChIKey of 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The InChIKey is RDWVNVOPEJCCTM-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-15(2)19-14-26(12-11-21(27)28)22(29)25-23(19,3)18-10-9-17(20(24)13-18)8-7-16-5-4-6-16/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,25,29)(H,27,28)/t23-/m1/s1.

What are the key properties of 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid has a molecular weight of 418.97 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-6-[3-chloro-4-(2-cyclobutylethyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 121467439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).