4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine

C42H27BBr3Cl4N9O4 — CID 159818172

IUPAC4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine
SMILESClc1cc(-c2cccc(Br)c2)ncn1.Clc1cc(Cl)ncn1.N#Cc1cc(-c2cccc(Br)c2)ncn1.O=C(O)c1cc(-c2cccc(Br)c2)ncn1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C11H6BrN3.C11H7BrN2O2.C10H6BrClN2.C6H6BClO2.C4H2Cl2N2/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9;11-8-3-1-2-7(4-8)9-5-10(12)14-6-13-9;8-6-3-1-2-5(4-6)7(9)10;5-3-1-4(6)8-2-7-3/h1-5,7H;1-6H,(H,15,16);1-6H;1-4,9-10H;1-2H
InChIKeyNLWRCICONGPACI-UHFFFAOYSA-N
MW1114.07 g/mol
LogP10.74
Rot. Bonds5

About 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine

4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine (PubChem CID 159818172) has the molecular formula C42H27BBr3Cl4N9O4 and a molecular weight of 1114.07 g/mol. Its IUPAC name is 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine.

Molecular Properties

Compound Name4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine
PubChem CID159818172
Molecular FormulaC42H27BBr3Cl4N9O4
Molecular Weight1114.07 g/mol
Exact Mass1108.86
IUPAC Name4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine
SMILESClc1cc(-c2cccc(Br)c2)ncn1.Clc1cc(Cl)ncn1.N#Cc1cc(-c2cccc(Br)c2)ncn1.O=C(O)c1cc(-c2cccc(Br)c2)ncn1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C11H6BrN3.C11H7BrN2O2.C10H6BrClN2.C6H6BClO2.C4H2Cl2N2/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9;11-8-3-1-2-7(4-8)9-5-10(12)14-6-13-9;8-6-3-1-2-5(4-6)7(9)10;5-3-1-4(6)8-2-7-3/h1-5,7H;1-6H,(H,15,16);1-6H;1-4,9-10H;1-2H
InChIKeyNLWRCICONGPACI-UHFFFAOYSA-N
XLogP10.74
TPSA204.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.07
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine with MolForge

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Related Compounds

4-chloro-6-phenylpyrimidine;4,6-dichloropyrimidine;phenylboronic acid
CID 159565009
4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
CID 159075593
2-(3-bromophenyl)-4,6-bis(3-chlorophenyl)-1,3,5-triazine;2-(3-bromophenyl)-4,6-dichloro-1,3,5-triazine;(3-chlorophenyl)boronic acid
CID 157091548
3-(6-chloropyrimidin-4-yl)benzonitrile
CID 19988636
6-(3-bromophenyl)pyridine-2-carboxylic acid
CID 82378732
6-(3-iodophenyl)pyrimidine-4-carbonitrile
CID 121206291
6-(3-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
CID 67218065
5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565674
2-(3-bromophenyl)-7-chloroquinoline-4-carboxylic acid
CID 63462811
6-(3-chlorophenyl)pyrimidine-4-carboxylic acid;1-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-hydroxyiminobutan-1-one;5-[6-(3-chlorophenyl)pyrimidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 158063159
6-(3-chlorophenyl)-N-(1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 44634187
6-(3-chlorophenyl)-N-methylsulfinylpyrimidine-4-carboxamide
CID 123262355

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine?
The IUPAC name of 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine (CID 159818172) is 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine.
What is the SMILES notation for 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine?
The canonical SMILES for 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine is Clc1cc(-c2cccc(Br)c2)ncn1.Clc1cc(Cl)ncn1.N#Cc1cc(-c2cccc(Br)c2)ncn1.O=C(O)c1cc(-c2cccc(Br)c2)ncn1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine?
The InChIKey is NLWRCICONGPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3.C11H7BrN2O2.C10H6BrClN2.C6H6BClO2.C4H2Cl2N2/c12-9-3-1-2-8(4-9)11-5-10(6-13)14-7-15-11;12-8-3-1-2-7(4-8)9-5-10(11(15)16)14-6-13-9;11-8-3-1-2-7(4-8)9-5-10(12)14-6-13-9;8-6-3-1-2-5(4-6)7(9)10;5-3-1-4(6)8-2-7-3/h1-5,7H;1-6H,(H,15,16);1-6H;1-4,9-10H;1-2H.
What are the key properties of 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine?
4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine has a molecular weight of 1114.07 g/mol, XLogP of 10.74, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-6-chloropyrimidine;6-(3-bromophenyl)pyrimidine-4-carbonitrile;6-(3-bromophenyl)pyrimidine-4-carboxylic acid;(3-chlorophenyl)boronic acid;4,6-dichloropyrimidine is sourced from PubChem (CID 159818172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).