1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol

C27H35ClF3N5O4S — CID 142350516

About 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol

1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (PubChem CID 142350516) has the molecular formula C27H35ClF3N5O4S and a molecular weight of 618.12 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• PubChem CID: 142350516
• Molecular Formula: C27H35ClF3N5O4S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.21
• IUPAC Name: 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)CCC2CN(C)CC=O)NC(c2nccs2)=NC1.CO.Fc1cccc(Cl)c1
• InChI: InChI=1S/C20H27F2N5O3S.C6H4ClF.CH4O/c1-3-30-19(29)15-10-24-17(18-23-6-9-31-18)25-16(15)12-27-13-20(21,22)5-4-14(27)11-26(2)7-8-28;7-5-2-1-3-6(8)4-5;1-2/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,24,25);1-4H;2H,1H3
• InChIKey: FFWYJJXCGVCBKX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The IUPAC name of 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol (CID 142350516) is 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol.

What is the SMILES notation for 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The canonical SMILES for 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is CCOC(=O)C1=C(CN2CC(F)(F)CCC2CN(C)CC=O)NC(c2nccs2)=NC1.CO.Fc1cccc(Cl)c1.

What is the InChIKey of 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

The InChIKey is FFWYJJXCGVCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S.C6H4ClF.CH4O/c1-3-30-19(29)15-10-24-17(18-23-6-9-31-18)25-16(15)12-27-13-20(21,22)5-4-14(27)11-26(2)7-8-28;7-5-2-1-3-6(8)4-5;1-2/h6,8-9,14H,3-5,7,10-13H2,1-2H3,(H,24,25);1-4H;2H,1H3.

What are the key properties of 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol?

1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol has a molecular weight of 618.12 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 1-chloro-3-fluorobenzene;ethyl 6-[[5,5-difluoro-2-[[methyl(2-oxoethyl)amino]methyl]piperidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methanol is sourced from PubChem (CID 142350516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).