6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine

C13H13N5O2 — CID 2960132

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-8-15-12)17-7-3-5-9-4-1-2-6-10(9)17/h1-2,4,6,8H,3,5,7H2,(H2,14,15,16)
InChIKeyOCCYJZSHTZUFRY-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.05
Rot. Bonds2

About 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine

6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 2960132) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID2960132
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-8-15-12)17-7-3-5-9-4-1-2-6-10(9)17/h1-2,4,6,8H,3,5,7H2,(H2,14,15,16)
InChIKeyOCCYJZSHTZUFRY-UHFFFAOYSA-N
XLogP2.05
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.05
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'}

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Related Compounds

1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
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
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484858
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 22528361
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22531446
6-(3,4-dihydro-2H-quinolin-1-yl)-5-(trifluoromethylsulfonyl)pyrimidin-4-amine
CID 90436569
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22531507
1-[6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-yl]-2,3-dihydroindole
CID 23481791
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine (CID 2960132) is 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine is Nc1ncnc(N2CCCc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is OCCYJZSHTZUFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c14-12-11(18(19)20)13(16-8-15-12)17-7-3-5-9-4-1-2-6-10(9)17/h1-2,4,6,8H,3,5,7H2,(H2,14,15,16).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine?
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 271.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 2960132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).