N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine

C16H8BrClN4O3 — CID 71576083

IUPACN-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2oc3c(Nc4cccc(Br)c4)nc(Cl)nc3c2c1
InChIInChI=1S/C16H8BrClN4O3/c17-8-2-1-3-9(6-8)19-15-14-13(20-16(18)21-15)11-7-10(22(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,21)
InChIKeyRMRWKOUTSYQTCK-UHFFFAOYSA-N
MW419.62 g/mol
LogP5.44
Rot. Bonds3

About N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 71576083) has the molecular formula C16H8BrClN4O3 and a molecular weight of 419.62 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID71576083
Molecular FormulaC16H8BrClN4O3
Molecular Weight419.62 g/mol
Exact Mass417.95
IUPAC NameN-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2oc3c(Nc4cccc(Br)c4)nc(Cl)nc3c2c1
InChIInChI=1S/C16H8BrClN4O3/c17-8-2-1-3-9(6-8)19-15-14-13(20-16(18)21-15)11-7-10(22(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,21)
InChIKeyRMRWKOUTSYQTCK-UHFFFAOYSA-N
XLogP5.44
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine 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

2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
N-(3-bromophenyl)-6-nitroquinolin-4-amine
CID 46197130
N-(3-bromophenyl)-6-nitroquinazolin-2-amine
CID 142646683
2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
CID 123756354
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-(2-bromo-5-nitrophenyl)-2-chloroquinazolin-4-amine
CID 22693180
8-bromo-N-(2-nitrophenyl)dibenzofuran-2-amine
CID 142742810
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211
2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
N-(3-bromophenyl)-5-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 59994351

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 71576083) is N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc2oc3c(Nc4cccc(Br)c4)nc(Cl)nc3c2c1.
What is the InChIKey of N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is RMRWKOUTSYQTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClN4O3/c17-8-2-1-3-9(6-8)19-15-14-13(20-16(18)21-15)11-7-10(22(23)24)4-5-12(11)25-14/h1-7H,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 419.62 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 71576083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).