4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

C25H37Cl2N3O3 — CID 162314989

About 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 162314989) has the molecular formula C25H37Cl2N3O3 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
• PubChem CID: 162314989
• Molecular Formula: C25H37Cl2N3O3
• Molecular Weight: 498.50 g/mol
• Exact Mass: 497.22
• IUPAC Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
• SMILES: CC(C)C1=CN(C2CNCC2C(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.Cl
• InChI: InChI=1S/C25H36ClN3O3.ClH/c1-15(2)19-14-29(21-13-27-12-18(21)22(30)31)23(32)28-25(19,6)17-8-7-16(20(26)11-17)9-10-24(3,4)5;/h7-8,11,14-15,18,21,27H,9-10,12-13H2,1-6H3,(H,28,32)(H,30,31);1H/t18?,21?,25-;/m0./s1
• InChIKey: IAENTEZIROMMQJ-RZTWMHBNSA-N
• XLogP: 5.19
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 162314989) is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is CC(C)C1=CN(C2CNCC2C(=O)O)C(=O)N[C@@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.Cl.

What is the InChIKey of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?

The InChIKey is IAENTEZIROMMQJ-RZTWMHBNSA-N. The full InChI is InChI=1S/C25H36ClN3O3.ClH/c1-15(2)19-14-29(21-13-27-12-18(21)22(30)31)23(32)28-25(19,6)17-8-7-16(20(26)11-17)9-10-24(3,4)5;/h7-8,11,14-15,18,21,27H,9-10,12-13H2,1-6H3,(H,28,32)(H,30,31);1H/t18?,21?,25-;/m0./s1.

What are the key properties of 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride?

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 498.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 162314989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).