(2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one

C95H91BrCl2FN24O3+ — CID 158688966

About (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one

(2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one (PubChem CID 158688966) has the molecular formula C95H91BrCl2FN24O3+ and a molecular weight of 1786.75 g/mol. Its IUPAC name is (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one
• PubChem CID: 158688966
• Molecular Formula: C95H91BrCl2FN24O3+
• Molecular Weight: 1786.75 g/mol
• Exact Mass: 1783.62
• IUPAC Name: (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one
• SMILES: CC(=O)c1ccncc1.C[N+](C)=CCC(=O)c1ccncc1.Clc1nccc(-c2ccncc2)n1.N[C@H](CNc1ncc(-c2ccc(F)c(Cl)c2)c(-c2ccncc2)n1)Cc1ccccc1.N[C@H](CNc1ncc(Br)c(-c2ccncc2)n1)Cc1ccccc1.N[C@H](CNc1nccc(-c2ccncc2)n1)Cc1ccccc1.O=c1nccc(-c2ccncc2)[nH]1
• InChI: InChI=1S/C24H21ClFN5.C18H18BrN5.C18H19N5.C10H13N2O.C9H6ClN3.C9H7N3O.C7H7NO/c25-21-13-18(6-7-22(21)26)20-15-30-24(31-23(20)17-8-10-28-11-9-17)29-14-19(27)12-16-4-2-1-3-5-16;19-16-12-23-18(24-17(16)14-6-8-21-9-7-14)22-11-15(20)10-13-4-2-1-3-5-13;19-16(12-14-4-2-1-3-5-14)13-22-18-21-11-8-17(23-18)15-6-9-20-10-7-15;1-12(2)8-5-10(13)9-3-6-11-7-4-9;10-9-12-6-3-8(13-9)7-1-4-11-5-2-7;13-9-11-6-3-8(12-9)7-1-4-10-5-2-7;1-6(9)7-2-4-8-5-3-7/h1-11,13,15,19H,12,14,27H2,(H,29,30,31);1-9,12,15H,10-11,20H2,(H,22,23,24);1-11,16H,12-13,19H2,(H,21,22,23);3-4,6-8H,5H2,1-2H3;1-6H;1-6H,(H,11,12,13);2-5H,1H3/q;;;+1;;;/t19-;15-;16-;;;;/m000..../s1
• InChIKey: GCFFGZBYHSVIRF-NDAKLUMNSA-N
• XLogP: 16.09
• TPSA: 390.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.75
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one?

The IUPAC name of (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one (CID 158688966) is (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one.

What is the SMILES notation for (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one?

The canonical SMILES for (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one is CC(=O)c1ccncc1.C[N+](C)=CCC(=O)c1ccncc1.Clc1nccc(-c2ccncc2)n1.N[C@H](CNc1ncc(-c2ccc(F)c(Cl)c2)c(-c2ccncc2)n1)Cc1ccccc1.N[C@H](CNc1ncc(Br)c(-c2ccncc2)n1)Cc1ccccc1.N[C@H](CNc1nccc(-c2ccncc2)n1)Cc1ccccc1.O=c1nccc(-c2ccncc2)[nH]1.

What is the InChIKey of (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one?

The InChIKey is GCFFGZBYHSVIRF-NDAKLUMNSA-N. The full InChI is InChI=1S/C24H21ClFN5.C18H18BrN5.C18H19N5.C10H13N2O.C9H6ClN3.C9H7N3O.C7H7NO/c25-21-13-18(6-7-22(21)26)20-15-30-24(31-23(20)17-8-10-28-11-9-17)29-14-19(27)12-16-4-2-1-3-5-16;19-16-12-23-18(24-17(16)14-6-8-21-9-7-14)22-11-15(20)10-13-4-2-1-3-5-13;19-16(12-14-4-2-1-3-5-14)13-22-18-21-11-8-17(23-18)15-6-9-20-10-7-15;1-12(2)8-5-10(13)9-3-6-11-7-4-9;10-9-12-6-3-8(13-9)7-1-4-11-5-2-7;13-9-11-6-3-8(12-9)7-1-4-10-5-2-7;1-6(9)7-2-4-8-5-3-7/h1-11,13,15,19H,12,14,27H2,(H,29,30,31);1-9,12,15H,10-11,20H2,(H,22,23,24);1-11,16H,12-13,19H2,(H,21,22,23);3-4,6-8H,5H2,1-2H3;1-6H;1-6H,(H,11,12,13);2-5H,1H3/q;;;+1;;;/t19-;15-;16-;;;;/m000..../s1.

What are the key properties of (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one?

(2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one has a molecular weight of 1786.75 g/mol, XLogP of 16.09, 25 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-(5-bromo-4-pyridin-4-ylpyrimidin-2-yl)-3-phenylpropane-1,2-diamine;(2S)-1-N-[5-(3-chloro-4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;2-chloro-4-pyridin-4-ylpyrimidine;dimethyl-(3-oxo-3-pyridin-4-ylpropylidene)azanium;(2S)-3-phenyl-1-N-(4-pyridin-4-ylpyrimidin-2-yl)propane-1,2-diamine;1-pyridin-4-ylethanone;6-pyridin-4-yl-1H-pyrimidin-2-one is sourced from PubChem (CID 158688966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).