tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine

C80H96BCl5F2N16O15 — CID 164982793

About tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine

tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine (PubChem CID 164982793) has the molecular formula C80H96BCl5F2N16O15 and a molecular weight of 1747.82 g/mol. Its IUPAC name is tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine
• PubChem CID: 164982793
• Molecular Formula: C80H96BCl5F2N16O15
• Molecular Weight: 1747.82 g/mol
• Exact Mass: 1744.57
• IUPAC Name: tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine
• SMILES: COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.C[C@H](C(=O)OC(C)(C)C)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cn2C1=O.Clc1ncc(Cl)c(Cl)n1
• InChI: InChI=1S/2C28H32ClFN6O5.C20H31BN2O5.C4HCl3N2/c2*1-16(26(38)33-24(15-37)17-9-19(30)12-22(11-17)40-2)35-6-3-21-10-18(14-36(21)28(35)39)25-23(29)13-31-27(34-25)32-20-4-7-41-8-5-20;1-13(16(24)26-18(2,3)4)22-10-9-15-11-14(12-23(15)17(22)25)21-27-19(5,6)20(7,8)28-21;5-2-1-8-4(7)9-3(2)6/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);11-13H,9-10H2,1-8H3;1H/t16-,24+;16-,24-;13-;/m011./s1
• InChIKey: FSPQQXOHZZLIRZ-OOKKSAMBSA-N
• XLogP: 11.58
• TPSA: 357.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1747.82
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine?

The IUPAC name of tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine (CID 164982793) is tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine.

What is the SMILES notation for tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine?

The canonical SMILES for tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.C[C@H](C(=O)OC(C)(C)C)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cn2C1=O.Clc1ncc(Cl)c(Cl)n1.

What is the InChIKey of tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine?

The InChIKey is FSPQQXOHZZLIRZ-OOKKSAMBSA-N. The full InChI is InChI=1S/2C28H32ClFN6O5.C20H31BN2O5.C4HCl3N2/c2*1-16(26(38)33-24(15-37)17-9-19(30)12-22(11-17)40-2)35-6-3-21-10-18(14-36(21)28(35)39)25-23(29)13-31-27(34-25)32-20-4-7-41-8-5-20;1-13(16(24)26-18(2,3)4)22-10-9-15-11-14(12-23(15)17(22)25)21-27-19(5,6)20(7,8)28-21;5-2-1-8-4(7)9-3(2)6/h2*9-14,16,20,24,37H,3-8,15H2,1-2H3,(H,33,38)(H,31,32,34);11-13H,9-10H2,1-8H3;1H/t16-,24+;16-,24-;13-;/m011./s1.

What are the key properties of tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine?

tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine has a molecular weight of 1747.82 g/mol, XLogP of 11.58, 21 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanoate;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2,4,5-trichloropyrimidine is sourced from PubChem (CID 164982793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).