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

C21H21N5O2 — CID 23484858

IUPAC6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCCc4ccccc43)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H21N5O2/c1-14-9-10-17(12-15(14)2)24-20-19(26(27)28)21(23-13-22-20)25-11-5-7-16-6-3-4-8-18(16)25/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,22,23,24)
InChIKeyVGGSHWXJOQUTOA-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.83
Rot. Bonds4

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

6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 23484858) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
PubChem CID23484858
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Nc2ncnc(N3CCCc4ccccc43)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H21N5O2/c1-14-9-10-17(12-15(14)2)24-20-19(26(27)28)21(23-13-22-20)25-11-5-7-16-6-3-4-8-18(16)25/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,22,23,24)
InChIKeyVGGSHWXJOQUTOA-UHFFFAOYSA-N
XLogP4.83
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.83
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

6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22531414
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484859
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531404
N-(3,4-dimethylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 23484797
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-amine
CID 2960132
N-(4-butoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481732
6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitro-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-4-amine
CID 22528361
6-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23484801
N-(5-chloro-2-methoxyphenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481676
N'-[6-(3,4-dihydro-2H-quinolin-1-yl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22531446
N-(2-chlorophenyl)-6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 23481771
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22531507

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine (CID 23484858) is 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine is Cc1ccc(Nc2ncnc(N3CCCc4ccccc43)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is VGGSHWXJOQUTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-14-9-10-17(12-15(14)2)24-20-19(26(27)28)21(23-13-22-20)25-11-5-7-16-6-3-4-8-18(16)25/h3-4,6,8-10,12-13H,5,7,11H2,1-2H3,(H,22,23,24).
What are the key properties of 6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine?
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 375.43 g/mol, XLogP of 4.83, 4 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)-N-(3,4-dimethylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23484858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).