(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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine

C73H89BCl5N15O12 — CID 164970706

About (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine

(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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine (PubChem CID 164970706) has the molecular formula C73H89BCl5N15O12 and a molecular weight of 1556.68 g/mol. Its IUPAC name is (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine.

Molecular Properties

• Compound Name: (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine
• PubChem CID: 164970706
• Molecular Formula: C73H89BCl5N15O12
• Molecular Weight: 1556.68 g/mol
• Exact Mass: 1553.54
• IUPAC Name: (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine
• SMILES: C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1.Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.Cc1cccc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.Clc1ncc(Cl)c(Cl)n1
• InChI: InChI=1S/2C28H33ClN6O4.C12H18BNO4.C4HCl3N2.CH4/c2*1-17-4-3-5-19(12-17)24(16-36)32-26(37)18(2)34-9-6-22-13-20(15-35(22)28(34)38)25-23(29)14-30-27(33-25)31-21-7-10-39-11-8-21;1-11(2)12(3,4)18-13(17-11)8-6-9(14-7-8)10(15)16-5;5-2-1-8-4(7)9-3(2)6;/h2*3-5,12-15,18,21,24,36H,6-11,16H2,1-2H3,(H,32,37)(H,30,31,33);6-7,14H,1-5H3;1H;1H4/t18-,24+;18-,24-;;;/m01.../s1
• InChIKey: DBVLXHFQOQWGCB-LKNFGMDFSA-N
• XLogP: 11.30
• TPSA: 329.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.68
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

The IUPAC name of (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine (CID 164970706) is (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine.

What is the SMILES notation for (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

The canonical SMILES for (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine is C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1.Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.Cc1cccc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CCOCC5)ncc4Cl)cn3C2=O)c1.Clc1ncc(Cl)c(Cl)n1.

What is the InChIKey of (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

The InChIKey is DBVLXHFQOQWGCB-LKNFGMDFSA-N. The full InChI is InChI=1S/2C28H33ClN6O4.C12H18BNO4.C4HCl3N2.CH4/c2*1-17-4-3-5-19(12-17)24(16-36)32-26(37)18(2)34-9-6-22-13-20(15-35(22)28(34)38)25-23(29)14-30-27(33-25)31-21-7-10-39-11-8-21;1-11(2)12(3,4)18-13(17-11)8-6-9(14-7-8)10(15)16-5;5-2-1-8-4(7)9-3(2)6;/h2*3-5,12-15,18,21,24,36H,6-11,16H2,1-2H3,(H,32,37)(H,30,31,33);6-7,14H,1-5H3;1H;1H4/t18-,24+;18-,24-;;;/m01.../s1.

What are the key properties of (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine?

(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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine has a molecular weight of 1556.68 g/mol, XLogP of 11.30, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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)-2-hydroxy-1-(3-methylphenyl)ethyl]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)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide;methane;methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-2-carboxylate;2,4,5-trichloropyrimidine is sourced from PubChem (CID 164970706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).