3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C26H31ClF2N2O4 — CID 121465755

About 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 121465755) has the molecular formula C26H31ClF2N2O4 and a molecular weight of 508.99 g/mol. Its IUPAC name is 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 121465755
• Molecular Formula: C26H31ClF2N2O4
• Molecular Weight: 508.99 g/mol
• Exact Mass: 508.19
• IUPAC Name: 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)CCOc1ccc([C@]2(C)NC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2C2CC(F)(F)C2)cc1Cl
• InChI: InChI=1S/C26H31ClF2N2O4/c1-15(2)6-7-35-20-5-4-17(8-19(20)27)23(3)18(16-9-26(28,29)10-16)11-31(22(34)30-23)25-12-24(13-25,14-25)21(32)33/h4-5,8,11,15-16H,6-7,9-10,12-14H2,1-3H3,(H,30,34)(H,32,33)/t23-,24?,25?/m0/s1
• InChIKey: QBHRYUBSYUSNIB-KAVZGVEFSA-N
• XLogP: 5.94
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.99
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 121465755) is 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)CCOc1ccc([C@]2(C)NC(=O)N(C34CC(C(=O)O)(C3)C4)C=C2C2CC(F)(F)C2)cc1Cl.

What is the InChIKey of 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is QBHRYUBSYUSNIB-KAVZGVEFSA-N. The full InChI is InChI=1S/C26H31ClF2N2O4/c1-15(2)6-7-35-20-5-4-17(8-19(20)27)23(3)18(16-9-26(28,29)10-16)11-31(22(34)30-23)25-12-24(13-25,14-25)21(32)33/h4-5,8,11,15-16H,6-7,9-10,12-14H2,1-3H3,(H,30,34)(H,32,33)/t23-,24?,25?/m0/s1.

What are the key properties of 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 508.99 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-[3-chloro-4-(3-methylbutoxy)phenyl]-5-(3,3-difluorocyclobutyl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 121465755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).