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

C60H49BCl3N13O2 — CID 159810237

IUPAC4-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
SMILESCc1ccc(Nc2nc(Cl)cc(-c3ccnc4ccccc34)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1.Cc1ccc(Nc2nc(N)cc(-c3ccnc4ccccc34)n2)cc1.OB(O)c1ccnc2ccccc12
InChIInChI=1S/C20H15ClN4.C20H17N5.C11H9Cl2N3.C9H8BNO2/c2*1-13-6-8-14(9-7-13)23-20-24-18(12-19(21)25-20)16-10-11-22-17-5-3-2-4-15(16)17;1-7-2-4-8(5-3-7)14-11-15-9(12)6-10(13)16-11;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h2-12H,1H3,(H,23,24,25);2-12H,1H3,(H3,21,23,24,25);2-6H,1H3,(H,14,15,16);1-6,12-13H
InChIKeyNKXVURPVNZOISX-UHFFFAOYSA-N
MW1101.31 g/mol
LogP13.47
Rot. Bonds9

About 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

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 (PubChem CID 159810237) has the molecular formula C60H49BCl3N13O2 and a molecular weight of 1101.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159810237
Molecular FormulaC60H49BCl3N13O2
Molecular Weight1101.31 g/mol
Exact Mass1099.33
IUPAC Name4-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
SMILESCc1ccc(Nc2nc(Cl)cc(-c3ccnc4ccccc34)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1.Cc1ccc(Nc2nc(N)cc(-c3ccnc4ccccc34)n2)cc1.OB(O)c1ccnc2ccccc12
InChIInChI=1S/C20H15ClN4.C20H17N5.C11H9Cl2N3.C9H8BNO2/c2*1-13-6-8-14(9-7-13)23-20-24-18(12-19(21)25-20)16-10-11-22-17-5-3-2-4-15(16)17;1-7-2-4-8(5-3-7)14-11-15-9(12)6-10(13)16-11;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h2-12H,1H3,(H,23,24,25);2-12H,1H3,(H3,21,23,24,25);2-6H,1H3,(H,14,15,16);1-6,12-13H
InChIKeyNKXVURPVNZOISX-UHFFFAOYSA-N
XLogP13.47
TPSA218.58 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.31
LogP ≤ 513.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Aminoquinazoline, 18
CID 24863671
Aminoisoquinoline, 12b
CID 44473101
5-chloro-N4-((S)-1-(8-chloro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)pyrimidine-2,4-diamine
CID 24944522
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)hexane-1,6-diamine
CID 70682872
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 117826049
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 117827335
6-(2-chlorophenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 3234184
1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-methylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
CID 51040202
1-N-(7-chloroquinolin-4-yl)-4-N-[4-(4-ethylpiperazin-1-yl)-6-piperidin-1-yl-1,3,5-triazin-2-yl]benzene-1,4-diamine
CID 51040203
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 51040846
6-N-benzyl-4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 51041054
2-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-4-N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 51041257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Nc2nc(Cl)cc(-c3ccnc4ccccc34)n2)cc1.Cc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1.Cc1ccc(Nc2nc(N)cc(-c3ccnc4ccccc34)n2)cc1.OB(O)c1ccnc2ccccc12.
What is the InChIKey of 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?
The InChIKey is NKXVURPVNZOISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4.C20H17N5.C11H9Cl2N3.C9H8BNO2/c2*1-13-6-8-14(9-7-13)23-20-24-18(12-19(21)25-20)16-10-11-22-17-5-3-2-4-15(16)17;1-7-2-4-8(5-3-7)14-11-15-9(12)6-10(13)16-11;12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h2-12H,1H3,(H,23,24,25);2-12H,1H3,(H3,21,23,24,25);2-6H,1H3,(H,14,15,16);1-6,12-13H.
What are the key properties of 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?
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 has a molecular weight of 1101.31 g/mol, XLogP of 13.47, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159810237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).