N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine

C26H19N5O3 — CID 23493844

IUPACN-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Oc1cccc2cccnc12
InChIInChI=1S/C26H19N5O3/c32-31(33)24-25(30-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)28-17-29-26(24)34-21-15-7-13-20-14-8-16-27-23(20)21/h1-17,22H,(H,28,29,30)
InChIKeyXUCNUBVNXYGPGK-UHFFFAOYSA-N
MW449.47 g/mol
LogP5.93
Rot. Bonds7

About N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine

N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine (PubChem CID 23493844) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
PubChem CID23493844
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC NameN-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Oc1cccc2cccnc12
InChIInChI=1S/C26H19N5O3/c32-31(33)24-25(30-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)28-17-29-26(24)34-21-15-7-13-20-14-8-16-27-23(20)21/h1-17,22H,(H,28,29,30)
InChIKeyXUCNUBVNXYGPGK-UHFFFAOYSA-N
XLogP5.93
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 55.93
H-Bond Donors ≤ 51
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'}

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Related Compounds

8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
N-(2-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493822
N-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-(4-bromophenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493830
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
2-fluoro-N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493858
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22534595
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
1,1-dimethyl-2-[6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]hydrazine
CID 23493967
6-(4-methylphenoxy)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528288

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The IUPAC name of N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine (CID 23493844) is N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine.
What is the SMILES notation for N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The canonical SMILES for N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine is O=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1Oc1cccc2cccnc12.
What is the InChIKey of N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
The InChIKey is XUCNUBVNXYGPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3/c32-31(33)24-25(30-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)28-17-29-26(24)34-21-15-7-13-20-14-8-16-27-23(20)21/h1-17,22H,(H,28,29,30).
What are the key properties of N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine?
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine has a molecular weight of 449.47 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine is sourced from PubChem (CID 23493844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).