1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline

C19H15N7O2 — CID 22531526

IUPAC1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1c(N2CCCc3ccccc32)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C19H15N7O2/c27-26(28)17-18(24-11-5-7-13-6-1-3-9-15(13)24)20-12-21-19(17)25-16-10-4-2-8-14(16)22-23-25/h1-4,6,8-10,12H,5,7,11H2
InChIKeyFCPIRJMFBIYIFX-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.20
Rot. Bonds3

About 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline

1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline (PubChem CID 22531526) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
PubChem CID22531526
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Name1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
SMILESO=[N+]([O-])c1c(N2CCCc3ccccc32)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C19H15N7O2/c27-26(28)17-18(24-11-5-7-13-6-1-3-9-15(13)24)20-12-21-19(17)25-16-10-4-2-8-14(16)22-23-25/h1-4,6,8-10,12H,5,7,11H2
InChIKeyFCPIRJMFBIYIFX-UHFFFAOYSA-N
XLogP3.20
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
1-(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 23481699
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22531515
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484858

Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline (CID 22531526) is 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline is O=[N+]([O-])c1c(N2CCCc3ccccc32)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline?
The InChIKey is FCPIRJMFBIYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c27-26(28)17-18(24-11-5-7-13-6-1-3-9-15(13)24)20-12-21-19(17)25-16-10-4-2-8-14(16)22-23-25/h1-4,6,8-10,12H,5,7,11H2.
What are the key properties of 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline?
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline has a molecular weight of 373.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 22531526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).