3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C19H14BrN7O3 — CID 23493549

IUPAC3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN7O3/c20-14-5-6-15(16-13(14)4-1-9-23-16)30-19-17(27(28)29)18(24-12-25-19)26(10-2-7-21)11-3-8-22/h1,4-6,9,12H,2-3,10-11H2
InChIKeyAUXZSCCZTJNVDY-UHFFFAOYSA-N
MW468.27 g/mol
LogP4.12
Rot. Bonds8

About 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 23493549) has the molecular formula C19H14BrN7O3 and a molecular weight of 468.27 g/mol. Its IUPAC name is 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID23493549
Molecular FormulaC19H14BrN7O3
Molecular Weight468.27 g/mol
Exact Mass467.03
IUPAC Name3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]
InChIInChI=1S/C19H14BrN7O3/c20-14-5-6-15(16-13(14)4-1-9-23-16)30-19-17(27(28)29)18(24-12-25-19)26(10-2-7-21)11-3-8-22/h1,4-6,9,12H,2-3,10-11H2
InChIKeyAUXZSCCZTJNVDY-UHFFFAOYSA-N
XLogP4.12
TPSA141.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
3-[2-cyanoethyl-[6-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493458
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
6-(5-bromoquinolin-8-yl)oxy-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22537609
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22535286
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
6-(5-bromoquinolin-8-yl)oxy-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19137011
5-bromo-8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23491101
8-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)oxyquinoline
CID 23493774

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 23493549) is 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-].
What is the InChIKey of 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is AUXZSCCZTJNVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN7O3/c20-14-5-6-15(16-13(14)4-1-9-23-16)30-19-17(27(28)29)18(24-12-25-19)26(10-2-7-21)11-3-8-22/h1,4-6,9,12H,2-3,10-11H2.
What are the key properties of 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 468.27 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 23493549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).