5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile

C61H42B2BrCl2N21O4 — CID 169425869

IUPAC5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ccc(B(O)O)cc1.N#Cc1ncc(-c2ccc(Cl)nc2)cn1.N#Cc1ncc(Br)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)nc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cn2)cc1
InChIInChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2BrN3/c18-15(19)11-3-1-10(2-4-11)14-6-5-12(7-22-14)13-8-23-17(16(20)21)24-9-13;1-19-15-5-2-12(3-6-15)16-7-4-13(9-20-16)14-10-21-17(8-18)22-11-14;11-9-2-1-7(4-13-9)8-5-14-10(3-12)15-6-8;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-4-2-8-5(1-7)9-3-4/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H
InChIKeyHWRBKZZNIITURU-UHFFFAOYSA-N
MW1305.58 g/mol
LogP7.23
Rot. Bonds9

About 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile

5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile (PubChem CID 169425869) has the molecular formula C61H42B2BrCl2N21O4 and a molecular weight of 1305.58 g/mol. Its IUPAC name is 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile
PubChem CID169425869
Molecular FormulaC61H42B2BrCl2N21O4
Molecular Weight1305.58 g/mol
Exact Mass1303.25
IUPAC Name5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile
SMILESN#Cc1ccc(B(O)O)cc1.N#Cc1ncc(-c2ccc(Cl)nc2)cn1.N#Cc1ncc(Br)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)nc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cn2)cc1
InChIInChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2BrN3/c18-15(19)11-3-1-10(2-4-11)14-6-5-12(7-22-14)13-8-23-17(16(20)21)24-9-13;1-19-15-5-2-12(3-6-15)16-7-4-13(9-20-16)14-10-21-17(8-18)22-11-14;11-9-2-1-7(4-13-9)8-5-14-10(3-12)15-6-8;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-4-2-8-5(1-7)9-3-4/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H
InChIKeyHWRBKZZNIITURU-UHFFFAOYSA-N
XLogP7.23
TPSA434.86 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.58
LogP ≤ 57.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

2-Tert-butyl-5-chloropyridine;4-tert-butyl-6-chloropyrimidine;2-tert-butyl-4-isocyanopyridine;2-tert-butyl-5-isocyanopyridine;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butylpyrazine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyridine-3-carbonitrile;2-tert-butylpyrimidine;4-tert-butylpyrimidine
CID 157115837
1-[4-[2-[4-(1-Aminoethenyl)phenyl]pyrimidin-5-yl]phenyl]ethenamine;5-bromo-2-chloropyrimidine;(4-cyanophenyl)boronic acid;4-[5-(4-isocyanophenyl)pyrimidin-2-yl]benzonitrile
CID 157687130
(4-Chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[(2-chloroquinazolin-4-yl)amino]ethylamino]pyridine-3-carbonitrile
CID 158296046
6-[2-[(2-Chloro-5-methylpyrimidin-4-yl)amino]ethylamino]pyridine-3-carbonitrile;(4-chlorophenyl)boronic acid;6-[2-[[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 158299268
2,4-Bis[3-chloro-5-(4-phenylphenyl)phenyl]-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-(4-phenylphenyl)-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
CID 159116511
2-Tert-butyl-5-chloropyridine;4-tert-butyl-6-chloropyrimidine;2-tert-butyl-4-isocyanopyridine;2-tert-butyl-5-isocyanopyridine;2-tert-butyl-4-methylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butylpyrazine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyridine-3-carbonitrile;2-tert-butylpyrimidine;4-tert-butylpyrimidine;methane
CID 159434893
4-chloro-N-(4-methylphenyl)-6-quinolin-4-ylpyrimidin-2-amine;4,6-dichloro-N-(4-methylphenyl)pyrimidin-2-amine;2-N-(4-methylphenyl)-6-quinolin-4-ylpyrimidine-2,4-diamine;quinolin-4-ylboronic acid
CID 159810237
6-Bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
CID 159810848
2-Tert-butyl-5-chloropyridine;4-tert-butyl-6-chloropyrimidine;2-tert-butyl-4-isocyanopyridine;2-tert-butyl-5-isocyanopyridine;2-tert-butyl-4-methylpyridine;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;2-tert-butylpyrazine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyridine-3-carbonitrile;2-tert-butylpyrimidine;4-tert-butylpyrimidine;methane
CID 159923695
6-Bromopyridine-3-carbonitrile;(6-bromo-3-pyridinyl)boronic acid;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 160272675
2,4-Bis(3-chloro-5-phenylphenyl)-6-phenyl-1,3,5-triazine;2-phenyl-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
CID 160297897
2,4-Bis(3-chloro-5-phenylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4,6-bis[3-phenyl-5-(4-pyridin-2-ylphenyl)phenyl]-1,3,5-triazine;(4-pyridin-2-ylphenyl)boronic acid
CID 161054244

Frequently Asked Questions

What is the IUPAC name of 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile (CID 169425869) is 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile is N#Cc1ccc(B(O)O)cc1.N#Cc1ncc(-c2ccc(Cl)nc2)cn1.N#Cc1ncc(Br)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)nc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])nc3)cn2)cc1.
What is the InChIKey of 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile?
The InChIKey is HWRBKZZNIITURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2BrN3/c18-15(19)11-3-1-10(2-4-11)14-6-5-12(7-22-14)13-8-23-17(16(20)21)24-9-13;1-19-15-5-2-12(3-6-15)16-7-4-13(9-20-16)14-10-21-17(8-18)22-11-14;11-9-2-1-7(4-13-9)8-5-14-10(3-12)15-6-8;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-4-2-8-5(1-7)9-3-4/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H.
What are the key properties of 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile?
5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile has a molecular weight of 1305.58 g/mol, XLogP of 7.23, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 169425869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).