6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

C19H13BrN6O2 — CID 22537646

IUPAC6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Br)c2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H13BrN6O2/c20-12-4-1-5-13(10-12)24-18-17(26(27)28)19(23-11-22-18)25-16-8-2-7-15-14(16)6-3-9-21-15/h1-11H,(H2,22,23,24,25)
InChIKeyPHOQANGWSMZNMI-UHFFFAOYSA-N
MW437.26 g/mol
LogP5.18
Rot. Bonds5

About 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 22537646) has the molecular formula C19H13BrN6O2 and a molecular weight of 437.26 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID22537646
Molecular FormulaC19H13BrN6O2
Molecular Weight437.26 g/mol
Exact Mass436.03
IUPAC Name6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2cccc(Br)c2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C19H13BrN6O2/c20-12-4-1-5-13(10-12)24-18-17(26(27)28)19(23-11-22-18)25-16-8-2-7-15-14(16)6-3-9-21-15/h1-11H,(H2,22,23,24,25)
InChIKeyPHOQANGWSMZNMI-UHFFFAOYSA-N
XLogP5.18
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.26
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
6-N-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 22537646) is 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2cccc(Br)c2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is PHOQANGWSMZNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6O2/c20-12-4-1-5-13(10-12)24-18-17(26(27)28)19(23-11-22-18)25-16-8-2-7-15-14(16)6-3-9-21-15/h1-11H,(H2,22,23,24,25).
What are the key properties of 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 437.26 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22537646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).