1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide

About 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide

1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide (PubChem CID 157084472) has the molecular formula C60H56Br3ClN14O5 and a molecular weight of 1328.37 g/mol. Its IUPAC name is 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide.

Molecular Properties

Compound Name	1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide
PubChem CID	157084472
Molecular Formula	C60H56Br3ClN14O5
Molecular Weight	1328.37 g/mol
Exact Mass	1324.18
IUPAC Name	1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide
SMILES	Brc1cccc[n+]1Cc1ccccc1.CCOC(=O)c1cc(-c2cccc[n+]2Cc2ccccc2)[nH]c1N.CCOC(=O)c1cc[nH]c1N.Clc1ncnc2[nH]c(-c3ccccn3)cc12.O=c1[nH]cnc2[nH]c(-c3ccccn3)cc12.[Br-].[Br-]
InChI	InChI=1S/C19H19N3O2.C12H11BrN.C11H7ClN4.C11H8N4O.C7H10N2O2.2BrH/c1-2-24-19(23)15-12-16(21-18(15)20)17-10-6-7-11-22(17)13-14-8-4-3-5-9-14;13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;12-10-7-5-9(8-3-1-2-4-13-8)16-11(7)15-6-14-10;16-11-7-5-9(8-3-1-2-4-12-8)15-10(7)13-6-14-11;1-2-11-7(10)5-3-4-9-6(5)8;;/h3-12H,2,13H2,1H3,(H2,20,21);1-9H,10H2;1-6H,(H,14,15,16);1-6H,(H2,13,14,15,16);3-4,9H,2,8H2,1H3;2*1H/q;+1;;;;;/p-1
InChIKey	BCFQHKQYHKPGCH-UHFFFAOYSA-M
XLogP	4.33
TPSA	272.87 Å²
H-Bond Donors	7
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	83
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.37
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide?

The IUPAC name of 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide (CID 157084472) is 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide.

What is the SMILES notation for 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide?

The canonical SMILES for 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide is Brc1cccc[n+]1Cc1ccccc1.CCOC(=O)c1cc(-c2cccc[n+]2Cc2ccccc2)[nH]c1N.CCOC(=O)c1cc[nH]c1N.Clc1ncnc2[nH]c(-c3ccccn3)cc12.O=c1[nH]cnc2[nH]c(-c3ccccn3)cc12.[Br-].[Br-].

What is the InChIKey of 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide?

The InChIKey is BCFQHKQYHKPGCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N3O2.C12H11BrN.C11H7ClN4.C11H8N4O.C7H10N2O2.2BrH/c1-2-24-19(23)15-12-16(21-18(15)20)17-10-6-7-11-22(17)13-14-8-4-3-5-9-14;13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11;12-10-7-5-9(8-3-1-2-4-13-8)16-11(7)15-6-14-10;16-11-7-5-9(8-3-1-2-4-12-8)15-10(7)13-6-14-11;1-2-11-7(10)5-3-4-9-6(5)8;;/h3-12H,2,13H2,1H3,(H2,20,21);1-9H,10H2;1-6H,(H,14,15,16);1-6H,(H2,13,14,15,16);3-4,9H,2,8H2,1H3;2*1H/q;+1;;;;;/p-1.

What are the key properties of 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide?

Where does this data come from?

All data for 1-benzyl-2-bromopyridin-1-ium;4-chloro-6-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidine;ethyl 2-amino-5-(1-benzylpyridin-1-ium-2-yl)-1H-pyrrole-3-carboxylate;ethyl 2-amino-1H-pyrrole-3-carboxylate;6-pyridin-2-yl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;dibromide is sourced from PubChem (CID 157084472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).