methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C28H32ClF2N5O6S2 — CID 146591063

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146591063) has the molecular formula C28H32ClF2N5O6S2 and a molecular weight of 672.18 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146591063
• Molecular Formula: C28H32ClF2N5O6S2
• Molecular Weight: 672.18 g/mol
• Exact Mass: 671.15
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl
• InChI: InChI=1S/C28H32ClF2N5O6S2/c1-28(2,3)42-27(38)35-13-16(14-35)44(39,40)36-10-7-15(8-11-36)22-19(26(37)41-4)23(17-5-6-18(30)21(31)20(17)29)34-24(33-22)25-32-9-12-43-25/h5-6,9,12,15-16,23H,7-8,10-11,13-14H2,1-4H3,(H,33,34)
• InChIKey: IJBCQCXWXLBYJL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.18
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
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-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146591063) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-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-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C2CCN(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)CC2)NC(c2nccs2)=NC1c1ccc(F)c(F)c1Cl.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is IJBCQCXWXLBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5O6S2/c1-28(2,3)42-27(38)35-13-16(14-35)44(39,40)36-10-7-15(8-11-36)22-19(26(37)41-4)23(17-5-6-18(30)21(31)20(17)29)34-24(33-22)25-32-9-12-43-25/h5-6,9,12,15-16,23H,7-8,10-11,13-14H2,1-4H3,(H,33,34).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 672.18 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 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-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146591063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).