1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid

C53H45BBrCl3N12O6 — CID 161137823

IUPAC1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
SMILESC.Clc1ccnc(Cl)n1.Clc1nccc(Nc2ccc(-c3ccncc3)cc2)n1.Nc1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccncc1
InChIInChI=1S/C15H11ClN4.C11H8N2O2.C11H10N2.C6H4BrNO2.C5H6BNO2.C4H2Cl2N2.CH4/c16-15-18-10-7-14(20-15)19-13-3-1-11(2-4-13)12-5-8-17-9-6-12;14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;7-5-1-3-6(4-2-5)8(9)10;8-6(9)5-1-3-7-4-2-5;5-3-1-2-7-4(6)8-3;/h1-10H,(H,18,19,20);1-8H;1-8H,12H2;1-4H;1-4,8-9H;1-2H;1H4
InChIKeyUNALFTMUNAOVPC-UHFFFAOYSA-N
MW1143.10 g/mol
LogP12.46
Rot. Bonds8

About 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid

1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid (PubChem CID 161137823) has the molecular formula C53H45BBrCl3N12O6 and a molecular weight of 1143.10 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
PubChem CID161137823
Molecular FormulaC53H45BBrCl3N12O6
Molecular Weight1143.10 g/mol
Exact Mass1140.19
IUPAC Name1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
SMILESC.Clc1ccnc(Cl)n1.Clc1nccc(Nc2ccc(-c3ccncc3)cc2)n1.Nc1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccncc1
InChIInChI=1S/C15H11ClN4.C11H8N2O2.C11H10N2.C6H4BrNO2.C5H6BNO2.C4H2Cl2N2.CH4/c16-15-18-10-7-14(20-15)19-13-3-1-11(2-4-13)12-5-8-17-9-6-12;14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;7-5-1-3-6(4-2-5)8(9)10;8-6(9)5-1-3-7-4-2-5;5-3-1-2-7-4(6)8-3;/h1-10H,(H,18,19,20);1-8H;1-8H,12H2;1-4H;1-4,8-9H;1-2H;1H4
InChIKeyUNALFTMUNAOVPC-UHFFFAOYSA-N
XLogP12.46
TPSA267.91 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.10
LogP ≤ 512.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 158612544
3-bromoaniline;bis(2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine);2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;bis(3-pyridin-3-ylaniline);pyridin-3-ylboronic acid
CID 158693934
3-bromoaniline;2-chloro-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine;2,4-dichloropyrimidine;3-morpholin-4-ylpropan-1-amine;3-pyridin-3-ylaniline;pyridin-3-ylboronic acid
CID 160171868
1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid
CID 160718500

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid?
The IUPAC name of 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid (CID 161137823) is 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid.
What is the SMILES notation for 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid?
The canonical SMILES for 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid is C.Clc1ccnc(Cl)n1.Clc1nccc(Nc2ccc(-c3ccncc3)cc2)n1.Nc1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(-c2ccncc2)cc1.O=[N+]([O-])c1ccc(Br)cc1.OB(O)c1ccncc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid?
The InChIKey is UNALFTMUNAOVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4.C11H8N2O2.C11H10N2.C6H4BrNO2.C5H6BNO2.C4H2Cl2N2.CH4/c16-15-18-10-7-14(20-15)19-13-3-1-11(2-4-13)12-5-8-17-9-6-12;14-13(15)11-3-1-9(2-4-11)10-5-7-12-8-6-10;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;7-5-1-3-6(4-2-5)8(9)10;8-6(9)5-1-3-7-4-2-5;5-3-1-2-7-4(6)8-3;/h1-10H,(H,18,19,20);1-8H;1-8H,12H2;1-4H;1-4,8-9H;1-2H;1H4.
What are the key properties of 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid?
1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid has a molecular weight of 1143.10 g/mol, XLogP of 12.46, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;2-chloro-N-(4-pyridin-4-ylphenyl)pyrimidin-4-amine;2,4-dichloropyrimidine;methane;4-(4-nitrophenyl)pyridine;4-pyridin-4-ylaniline;pyridin-4-ylboronic acid is sourced from PubChem (CID 161137823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).