4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid

C27H39ClN2O3 — CID 121467467

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

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid (PubChem CID 121467467) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 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]-4-methylhex-5-enoic acid.

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]-4-methylhex-5-enoic acid
• PubChem CID: 121467467
• Molecular Formula: C27H39ClN2O3
• Molecular Weight: 475.07 g/mol
• Exact Mass: 474.26
• IUPAC Name: 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid
• SMILES: C=CC(C)(CCC(=O)O)N1C=C(C(C)C)[C@](C)(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O
• InChI: InChI=1S/C27H39ClN2O3/c1-9-26(7,15-13-23(31)32)30-17-21(18(2)3)27(8,29-24(30)33)20-11-10-19(22(28)16-20)12-14-25(4,5)6/h9-11,16-18H,1,12-15H2,2-8H3,(H,29,33)(H,31,32)/t26?,27-/m0/s1
• InChIKey: VHMAPIONOZMLMQ-GEVKEYJPSA-N
• XLogP: 6.91
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.07
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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]-4-methylhex-5-enoic acid?

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]-4-methylhex-5-enoic acid (CID 121467467) is 4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid.

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]-4-methylhex-5-enoic acid?

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]-4-methylhex-5-enoic acid is C=CC(C)(CCC(=O)O)N1C=C(C(C)C)[C@](C)(c2ccc(CCC(C)(C)C)c(Cl)c2)NC1=O.

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]-4-methylhex-5-enoic acid?

The InChIKey is VHMAPIONOZMLMQ-GEVKEYJPSA-N. The full InChI is InChI=1S/C27H39ClN2O3/c1-9-26(7,15-13-23(31)32)30-17-21(18(2)3)27(8,29-24(30)33)20-11-10-19(22(28)16-20)12-14-25(4,5)6/h9-11,16-18H,1,12-15H2,2-8H3,(H,29,33)(H,31,32)/t26?,27-/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]-4-methylhex-5-enoic acid?

4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-4-methylhex-5-enoic acid has a molecular weight of 475.07 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 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]-4-methylhex-5-enoic acid is sourced from PubChem (CID 121467467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).