6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C27H31ClF2N4O7S2 — CID 146591150

About 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 146591150) has the molecular formula C27H31ClF2N4O7S2 and a molecular weight of 661.15 g/mol. Its IUPAC name is 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 146591150
• Molecular Formula: C27H31ClF2N4O7S2
• Molecular Weight: 661.15 g/mol
• Exact Mass: 660.13
• IUPAC Name: 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: COC[C@H](CCS(=O)(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1)OC(C)=O
• InChI: InChI=1S/C27H31ClF2N4O7S2/c1-14(35)41-17(13-40-2)9-12-43(38,39)34-16-5-3-15(4-6-16)23-20(27(36)37)24(18-7-8-19(29)22(30)21(18)28)33-25(32-23)26-31-10-11-42-26/h7-8,10-11,15-17,24,34H,3-6,9,12-13H2,1-2H3,(H,32,33)(H,36,37)/t15?,16?,17-,24?/m0/s1
• InChIKey: AHGMSGMYIJIZKJ-VHTJGENXSA-N
• XLogP: 3.95
• TPSA: 156.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.15
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 146591150) is 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is COC[C@H](CCS(=O)(=O)NC1CCC(C2=C(C(=O)O)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1)OC(C)=O.

What is the InChIKey of 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is AHGMSGMYIJIZKJ-VHTJGENXSA-N. The full InChI is InChI=1S/C27H31ClF2N4O7S2/c1-14(35)41-17(13-40-2)9-12-43(38,39)34-16-5-3-15(4-6-16)23-20(27(36)37)24(18-7-8-19(29)22(30)21(18)28)33-25(32-23)26-31-10-11-42-26/h7-8,10-11,15-17,24,34H,3-6,9,12-13H2,1-2H3,(H,32,33)(H,36,37)/t15?,16?,17-,24?/m0/s1.

What are the key properties of 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 661.15 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[(3S)-3-acetyloxy-4-methoxybutyl]sulfonylamino]cyclohexyl]-4-(2-chloro-3,4-difluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 146591150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).