methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H27ClF2N4O6S2 — CID 137394383

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 137394383) has the molecular formula C25H27ClF2N4O6S2 and a molecular weight of 617.10 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 137394383
• Molecular Formula: C25H27ClF2N4O6S2
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.10
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)CCS(=O)(=O)NC1CCC(C2=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1
• InChI: InChI=1S/C25H27ClF2N4O6S2/c1-37-17(33)9-12-40(35,36)32-14-5-3-13(4-6-14)21-18(25(34)38-2)22(15-7-8-16(27)20(28)19(15)26)31-23(30-21)24-29-10-11-39-24/h7-8,10-11,13-14,22,32H,3-6,9,12H2,1-2H3,(H,30,31)
• InChIKey: SUKRLOCMRUQEQD-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	3.63
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-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 137394383) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-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-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)CCS(=O)(=O)NC1CCC(C2=C(C(=O)OC)C(c3ccc(F)c(F)c3Cl)N=C(c3nccs3)N2)CC1.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is SUKRLOCMRUQEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O6S2/c1-37-17(33)9-12-40(35,36)32-14-5-3-13(4-6-14)21-18(25(34)38-2)22(15-7-8-16(27)20(28)19(15)26)31-23(30-21)24-29-10-11-39-24/h7-8,10-11,13-14,22,32H,3-6,9,12H2,1-2H3,(H,30,31).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[4-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 617.10 g/mol, XLogP of 3.63, 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-[(3-methoxy-3-oxopropyl)sulfonylamino]cyclohexyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 137394383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).