2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid

C30H43ClN2O3 — CID 121404283

About 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid

2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 121404283) has the molecular formula C30H43ClN2O3 and a molecular weight of 515.14 g/mol. Its IUPAC name is 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid
• PubChem CID: 121404283
• Molecular Formula: C30H43ClN2O3
• Molecular Weight: 515.14 g/mol
• Exact Mass: 514.30
• IUPAC Name: 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid
• SMILES: CCC(C)C1=CN(C2CC3(CC(C(=O)O)C3)C2)C(=O)N[C@@]1(CC)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C30H43ClN2O3/c1-7-19(3)24-18-33(23-16-29(17-23)14-21(15-29)26(34)35)27(36)32-30(24,8-2)22-10-9-20(25(31)13-22)11-12-28(4,5)6/h9-10,13,18-19,21,23H,7-8,11-12,14-17H2,1-6H3,(H,32,36)(H,34,35)/t19?,21?,23?,29?,30-/m0/s1
• InChIKey: RELGHFJPGIPLND-XKAOXOKWSA-N
• XLogP: 7.52
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.14
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid?

The IUPAC name of 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid (CID 121404283) is 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid.

What is the SMILES notation for 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid?

The canonical SMILES for 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid is CCC(C)C1=CN(C2CC3(CC(C(=O)O)C3)C2)C(=O)N[C@@]1(CC)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid?

The InChIKey is RELGHFJPGIPLND-XKAOXOKWSA-N. The full InChI is InChI=1S/C30H43ClN2O3/c1-7-19(3)24-18-33(23-16-29(17-23)14-21(15-29)26(34)35)27(36)32-30(24,8-2)22-10-9-20(25(31)13-22)11-12-28(4,5)6/h9-10,13,18-19,21,23H,7-8,11-12,14-17H2,1-6H3,(H,32,36)(H,34,35)/t19?,21?,23?,29?,30-/m0/s1.

What are the key properties of 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid?

2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 515.14 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-5-butan-2-yl-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-ethyl-2-oxo-1H-pyrimidin-3-yl]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 121404283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).