4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid

C25H19ClFN3O4S — CID 164928895

About 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid

4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid (PubChem CID 164928895) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
• PubChem CID: 164928895
• Molecular Formula: C25H19ClFN3O4S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.08
• IUPAC Name: 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid
• SMILES: CCOC(=O)C1=C(C23C4C5C2C2C3C4C52C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H19ClFN3O4S/c1-2-34-22(31)11-18(9-4-3-8(27)7-10(9)26)29-20(21-28-5-6-35-21)30-19(11)24-12-15-13(24)17-14(24)16(12)25(15,17)23(32)33/h3-7,12-18H,2H2,1H3,(H,29,30)(H,32,33)/t12?,13?,14?,15?,16?,17?,18-,24?,25?/m1/s1
• InChIKey: QOCSCOAZEXENHJ-QFWMDAFKSA-N
• XLogP: 3.67
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?

The IUPAC name of 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid (CID 164928895) is 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid.

What is the SMILES notation for 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?

The canonical SMILES for 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid is CCOC(=O)C1=C(C23C4C5C2C2C3C4C52C(=O)O)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?

The InChIKey is QOCSCOAZEXENHJ-QFWMDAFKSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/c1-2-34-22(31)11-18(9-4-3-8(27)7-10(9)26)29-20(21-28-5-6-35-21)30-19(11)24-12-15-13(24)17-14(24)16(12)25(15,17)23(32)33/h3-7,12-18H,2H2,1H3,(H,29,30)(H,32,33)/t12?,13?,14?,15?,16?,17?,18-,24?,25?/m1/s1.

What are the key properties of 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid?

4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid has a molecular weight of 511.96 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cubane-1-carboxylic acid is sourced from PubChem (CID 164928895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).