6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

C22H20N6O2 — CID 23495381

IUPAC6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(Nc4cccc(C)c4C)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C22H20N6O2/c1-13-6-4-7-17(15(13)3)26-21-20(28(29)30)22(24-12-23-21)27-19-9-5-8-18-16(19)11-10-14(2)25-18/h4-12H,1-3H3,(H2,23,24,26,27)
InChIKeyPMPIIJJSKQBXMJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.35
Rot. Bonds5

About 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23495381) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23495381
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(Nc4cccc(C)c4C)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C22H20N6O2/c1-13-6-4-7-17(15(13)3)26-21-20(28(29)30)22(24-12-23-21)27-19-9-5-8-18-16(19)11-10-14(2)25-18/h4-12H,1-3H3,(H2,23,24,26,27)
InChIKeyPMPIIJJSKQBXMJ-UHFFFAOYSA-N
XLogP5.35
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528341
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22539029
4-N-(2,5-difluorophenyl)-6-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 22538659
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528062
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490056
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
4-N-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 23490235
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536158

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (CID 23495381) is 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc2c(Nc3ncnc(Nc4cccc(C)c4C)c3[N+](=O)[O-])cccc2n1.
What is the InChIKey of 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is PMPIIJJSKQBXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-13-6-4-7-17(15(13)3)26-21-20(28(29)30)22(24-12-23-21)27-19-9-5-8-18-16(19)11-10-14(2)25-18/h4-12H,1-3H3,(H2,23,24,26,27).
What are the key properties of 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 400.44 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).