methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C30H31ClF2N4O6S2 — CID 146643870

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146643870) has the molecular formula C30H31ClF2N4O6S2 and a molecular weight of 681.18 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146643870
• Molecular Formula: C30H31ClF2N4O6S2
• Molecular Weight: 681.18 g/mol
• Exact Mass: 680.13
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(c2ccc(S(=O)(=O)NCC(C)(C)C(=O)OC(C)(C)C)cc2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C30H31ClF2N4O6S2/c1-29(2,3)43-28(39)30(4,5)15-35-45(40,41)17-9-7-16(8-10-17)23-20(27(38)42-6)24(18-11-12-19(32)22(33)21(18)31)37-25(36-23)26-34-13-14-44-26/h7-14,24,35H,15H2,1-6H3,(H,36,37)
• InChIKey: PJLCKPPWVUPSQP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.18
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
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 methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146643870) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(c2ccc(S(=O)(=O)NCC(C)(C)C(=O)OC(C)(C)C)cc2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is PJLCKPPWVUPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O6S2/c1-29(2,3)43-28(39)30(4,5)15-35-45(40,41)17-9-7-16(8-10-17)23-20(27(38)42-6)24(18-11-12-19(32)22(33)21(18)31)37-25(36-23)26-34-13-14-44-26/h7-14,24,35H,15H2,1-6H3,(H,36,37).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 681.18 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]phenyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146643870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).