N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine

C26H27N7O2 — CID 22527458

IUPACN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
SMILESCc1ccc2cccc(Nc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C26H27N7O2/c1-17-6-4-9-22(19(17)3)31-12-14-32(15-13-31)26-24(33(34)35)25(27-16-28-26)30-21-8-5-7-20-11-10-18(2)29-23(20)21/h4-11,16H,12-15H2,1-3H3,(H,27,28,30)
InChIKeyOWJQTRNEZJJUDB-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.93
Rot. Bonds5

About N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine

N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine (PubChem CID 22527458) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine.

Molecular Properties

Compound NameN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
PubChem CID22527458
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
SMILESCc1ccc2cccc(Nc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1
InChIInChI=1S/C26H27N7O2/c1-17-6-4-9-22(19(17)3)31-12-14-32(15-13-31)26-24(33(34)35)25(27-16-28-26)30-21-8-5-7-20-11-10-18(2)29-23(20)21/h4-11,16H,12-15H2,1-3H3,(H,27,28,30)
InChIKeyOWJQTRNEZJJUDB-UHFFFAOYSA-N
XLogP4.93
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
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

8-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494065
N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485155
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483860
4-[[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538362
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22530594
2-methyl-N-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 23492081
2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 23490235
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482529
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methylquinolin-8-amine
CID 22527405
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534661
4-N-(6-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23480836
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methoxypropyl)-5-nitropyrimidin-4-amine
CID 22526581

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine?
The IUPAC name of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine (CID 22527458) is N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine.
What is the SMILES notation for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine?
The canonical SMILES for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine is Cc1ccc2cccc(Nc3ncnc(N4CCN(c5cccc(C)c5C)CC4)c3[N+](=O)[O-])c2n1.
What is the InChIKey of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine?
The InChIKey is OWJQTRNEZJJUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-17-6-4-9-22(19(17)3)31-12-14-32(15-13-31)26-24(33(34)35)25(27-16-28-26)30-21-8-5-7-20-11-10-18(2)29-23(20)21/h4-11,16H,12-15H2,1-3H3,(H,27,28,30).
What are the key properties of N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine?
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine has a molecular weight of 469.55 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine is sourced from PubChem (CID 22527458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).