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

C19H21N7O2 — CID 22531507

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCCc2ccccc21
InChIInChI=1S/C19H21N7O2/c27-26(28)17-18(21-8-4-10-24-12-9-20-14-24)22-13-23-19(17)25-11-3-6-15-5-1-2-7-16(15)25/h1-2,5,7,9,12-14H,3-4,6,8,10-11H2,(H,21,22,23)
InChIKeyPTAKYIGIFBPTIE-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.17
Rot. Bonds7

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

6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 22531507) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID22531507
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCCc2ccccc21
InChIInChI=1S/C19H21N7O2/c27-26(28)17-18(21-8-4-10-24-12-9-20-14-24)22-13-23-19(17)25-11-3-6-15-5-1-2-7-16(15)25/h1-2,5,7,9,12-14H,3-4,6,8,10-11H2,(H,21,22,23)
InChIKeyPTAKYIGIFBPTIE-UHFFFAOYSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
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-nitropyrimidin-4-amine
CID 2960132
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
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-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22531446
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (CID 22531507) is 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCCc2ccccc21.
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is PTAKYIGIFBPTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c27-26(28)17-18(21-8-4-10-24-12-9-20-14-24)22-13-23-19(17)25-11-3-6-15-5-1-2-7-16(15)25/h1-2,5,7,9,12-14H,3-4,6,8,10-11H2,(H,21,22,23).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 379.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22531507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).