2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine

C19H21N7O2 — CID 23490235

IUPAC2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
SMILESCc1ccc2c(Nc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C19H21N7O2/c1-13-6-7-14-15(22-13)4-3-5-16(14)23-18-17(26(27)28)19(21-12-20-18)25-10-8-24(2)9-11-25/h3-7,12H,8-11H2,1-2H3,(H,20,21,23)
InChIKeyHCJOFLFZGKUHLS-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine

2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine (PubChem CID 23490235) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine.

Molecular Properties

Compound Name2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
PubChem CID23490235
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
SMILESCc1ccc2c(Nc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C19H21N7O2/c1-13-6-7-14-15(22-13)4-3-5-16(14)23-18-17(26(27)28)19(21-12-20-18)25-10-8-24(2)9-11-25/h3-7,12H,8-11H2,1-2H3,(H,20,21,23)
InChIKeyHCJOFLFZGKUHLS-UHFFFAOYSA-N
XLogP2.74
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.74
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

6-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
6-(4-methylpiperazin-1-yl)-5-nitro-N-phenylpyrimidin-4-amine
CID 23490122
N-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-methylquinolin-8-amine
CID 22527458
N-(2,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23485641
4-N-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055
6-(4-methylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23492258
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528062
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528341
4-N-(2,5-difluorophenyl)-6-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22538659

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The IUPAC name of 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine (CID 23490235) is 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine.
What is the SMILES notation for 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The canonical SMILES for 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine is Cc1ccc2c(Nc3ncnc(N4CCN(C)CC4)c3[N+](=O)[O-])cccc2n1.
What is the InChIKey of 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine?
The InChIKey is HCJOFLFZGKUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-13-6-7-14-15(22-13)4-3-5-16(14)23-18-17(26(27)28)19(21-12-20-18)25-10-8-24(2)9-11-25/h3-7,12H,8-11H2,1-2H3,(H,20,21,23).
What are the key properties of 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine?
2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine has a molecular weight of 379.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine is sourced from PubChem (CID 23490235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).