3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate

C56H41Br3Cl6N16O12 — CID 167555435

IUPAC3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
SMILESC.CCOC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1N.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(C#N)cnc2n1.O=C(O)c1ccn2c(Br)cnc2n1
InChIInChI=1S/C16H9Cl2N5O3.C15H9BrCl2N4O3.C9H8BrN3O2.C8H7Cl2NO2.C7H4BrN3O2.CH4/c1-26-15(25)9-4-10(17)11(18)5-13(9)21-14(24)12-2-3-23-8(6-19)7-20-16(23)22-12;1-25-14(24)7-4-8(17)9(18)5-11(7)20-13(23)10-2-3-22-12(16)6-19-15(22)21-10;1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-5-3-9-7-10-4(6(12)13)1-2-11(5)7;/h2-5,7H,1H3,(H,21,24);2-6H,1H3,(H,20,23);3-5H,2H2,1H3;2-3H,11H2,1H3;1-3H,(H,12,13);1H4
InChIKeyCYIRDIVVLUGHSB-UHFFFAOYSA-N
MW1582.47 g/mol
LogP12.64
Rot. Bonds10

About 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate

3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate (PubChem CID 167555435) has the molecular formula C56H41Br3Cl6N16O12 and a molecular weight of 1582.47 g/mol. Its IUPAC name is 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate.

Molecular Properties

Compound Name3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
PubChem CID167555435
Molecular FormulaC56H41Br3Cl6N16O12
Molecular Weight1582.47 g/mol
Exact Mass1575.88
IUPAC Name3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate
SMILESC.CCOC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1N.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(C#N)cnc2n1.O=C(O)c1ccn2c(Br)cnc2n1
InChIInChI=1S/C16H9Cl2N5O3.C15H9BrCl2N4O3.C9H8BrN3O2.C8H7Cl2NO2.C7H4BrN3O2.CH4/c1-26-15(25)9-4-10(17)11(18)5-13(9)21-14(24)12-2-3-23-8(6-19)7-20-16(23)22-12;1-25-14(24)7-4-8(17)9(18)5-11(7)20-13(23)10-2-3-22-12(16)6-19-15(22)21-10;1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-5-3-9-7-10-4(6(12)13)1-2-11(5)7;/h2-5,7H,1H3,(H,21,24);2-6H,1H3,(H,20,23);3-5H,2H2,1H3;2-3H,11H2,1H3;1-3H,(H,12,13);1H4
InChIKeyCYIRDIVVLUGHSB-UHFFFAOYSA-N
XLogP12.64
TPSA371.27 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.47
LogP ≤ 512.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate with MolForge

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Related Compounds

6-Chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid;ethyl 2-[[4-(aminomethyl)-6-imidazol-1-ylpyridazine-3-carbonyl]amino]-4,5-dichlorobenzoate;ethyl 6-chloro-5-ethynyl-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylate
CID 167543016

Frequently Asked Questions

What is the IUPAC name of 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?
The IUPAC name of 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate (CID 167555435) is 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate.
What is the SMILES notation for 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?
The canonical SMILES for 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate is C.CCOC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1N.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(Br)cnc2n1.COC(=O)c1cc(Cl)c(Cl)cc1NC(=O)c1ccn2c(C#N)cnc2n1.O=C(O)c1ccn2c(Br)cnc2n1.
What is the InChIKey of 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?
The InChIKey is CYIRDIVVLUGHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N5O3.C15H9BrCl2N4O3.C9H8BrN3O2.C8H7Cl2NO2.C7H4BrN3O2.CH4/c1-26-15(25)9-4-10(17)11(18)5-13(9)21-14(24)12-2-3-23-8(6-19)7-20-16(23)22-12;1-25-14(24)7-4-8(17)9(18)5-11(7)20-13(23)10-2-3-22-12(16)6-19-15(22)21-10;1-2-15-8(14)6-3-4-13-7(10)5-11-9(13)12-6;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-5-3-9-7-10-4(6(12)13)1-2-11(5)7;/h2-5,7H,1H3,(H,21,24);2-6H,1H3,(H,20,23);3-5H,2H2,1H3;2-3H,11H2,1H3;1-3H,(H,12,13);1H4.
What are the key properties of 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate?
3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate has a molecular weight of 1582.47 g/mol, XLogP of 12.64, 10 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylic acid;ethyl 3-bromoimidazo[1,2-a]pyrimidine-7-carboxylate;methane;methyl 2-amino-4,5-dichlorobenzoate;methyl 2-[(3-bromoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]-4,5-dichlorobenzoate;methyl 4,5-dichloro-2-[(3-cyanoimidazo[1,2-a]pyrimidine-7-carbonyl)amino]benzoate is sourced from PubChem (CID 167555435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).