methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C20H19ClF2N4O4S2 — CID 146644115

About methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146644115) has the molecular formula C20H19ClF2N4O4S2 and a molecular weight of 516.98 g/mol. Its IUPAC name is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146644115
• Molecular Formula: C20H19ClF2N4O4S2
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.05
• IUPAC Name: methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: C=C(CCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2Cl)N=C(c2nccs2)N1)NS(C)(=O)=O
• InChI: InChI=1S/C20H19ClF2N4O4S2/c1-10(27-33(3,29)30)4-7-13-14(20(28)31-2)17(11-5-6-12(22)16(23)15(11)21)26-18(25-13)19-24-8-9-32-19/h5-6,8-9,17,27H,1,4,7H2,2-3H3,(H,25,26)
• InChIKey: AXVYSCWDDPWOGM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 109.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146644115) is methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-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-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is C=C(CCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2Cl)N=C(c2nccs2)N1)NS(C)(=O)=O.

What is the InChIKey of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is AXVYSCWDDPWOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O4S2/c1-10(27-33(3,29)30)4-7-13-14(20(28)31-2)17(11-5-6-12(22)16(23)15(11)21)26-18(25-13)19-24-8-9-32-19/h5-6,8-9,17,27H,1,4,7H2,2-3H3,(H,25,26).

What are the key properties of methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 516.98 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-3,4-difluorophenyl)-6-[3-(methanesulfonamido)but-3-enyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).