1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane

C22H26ClF3N4O3S — CID 142350479

About 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane

1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane (PubChem CID 142350479) has the molecular formula C22H26ClF3N4O3S and a molecular weight of 518.99 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane
• PubChem CID: 142350479
• Molecular Formula: C22H26ClF3N4O3S
• Molecular Weight: 518.99 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane
• SMILES: CCOC.Fc1cccc(Cl)c1.O=CC1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1
• InChI: InChI=1S/C13H14F2N4O2S.C6H4ClF.C3H8O/c14-13(15)7-19(5-10(13)21)4-9-8(6-20)3-17-11(18-9)12-16-1-2-22-12;7-5-2-1-3-6(8)4-5;1-3-4-2/h1-2,6,10,21H,3-5,7H2,(H,17,18);1-4H;3H2,1-2H3
• InChIKey: REUNEKBNFQYLJP-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.99
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane?

The IUPAC name of 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane (CID 142350479) is 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane.

What is the SMILES notation for 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane?

The canonical SMILES for 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane is CCOC.Fc1cccc(Cl)c1.O=CC1=C(CN2CC(O)C(F)(F)C2)NC(c2nccs2)=NC1.

What is the InChIKey of 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane?

The InChIKey is REUNEKBNFQYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S.C6H4ClF.C3H8O/c14-13(15)7-19(5-10(13)21)4-9-8(6-20)3-17-11(18-9)12-16-1-2-22-12;7-5-2-1-3-6(8)4-5;1-3-4-2/h1-2,6,10,21H,3-5,7H2,(H,17,18);1-4H;3H2,1-2H3.

What are the key properties of 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane?

1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane has a molecular weight of 518.99 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;6-[(3,3-difluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carbaldehyde;methoxyethane is sourced from PubChem (CID 142350479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).