(6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C23H22ClIN4O4S — CID 134345497

About (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

(6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 134345497) has the molecular formula C23H22ClIN4O4S and a molecular weight of 612.88 g/mol. Its IUPAC name is (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• PubChem CID: 134345497
• Molecular Formula: C23H22ClIN4O4S
• Molecular Weight: 612.88 g/mol
• Exact Mass: 612.01
• IUPAC Name: (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(I)c1Cl
• InChI: InChI=1S/C23H22ClIN4O4S/c1-33-22(32)16-14(10-29-11-23(5-6-23)9-15(29)21(30)31)27-19(20-26-7-8-34-20)28-18(16)12-3-2-4-13(25)17(12)24/h2-4,7-8,15,18H,5-6,9-11H2,1H3,(H,27,28)(H,30,31)/t15-,18-/m0/s1
• InChIKey: OPFXOBIKTNNRLD-YJBOKZPZSA-N
• XLogP: 3.86
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The IUPAC name of (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 134345497) is (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

What is the SMILES notation for (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The canonical SMILES for (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is COC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(I)c1Cl.

What is the InChIKey of (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The InChIKey is OPFXOBIKTNNRLD-YJBOKZPZSA-N. The full InChI is InChI=1S/C23H22ClIN4O4S/c1-33-22(32)16-14(10-29-11-23(5-6-23)9-15(29)21(30)31)27-19(20-26-7-8-34-20)28-18(16)12-3-2-4-13(25)17(12)24/h2-4,7-8,15,18H,5-6,9-11H2,1H3,(H,27,28)(H,30,31)/t15-,18-/m0/s1.

What are the key properties of (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

(6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 612.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[[(4R)-4-(2-chloro-3-iodophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 134345497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).