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

C22H20N6O3 — CID 22539029

IUPAC6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O3/c1-3-31-19-10-5-4-7-18(19)27-22-20(28(29)30)21(23-13-24-22)26-17-9-6-8-16-15(17)12-11-14(2)25-16/h4-13H,3H2,1-2H3,(H2,23,24,26,27)
InChIKeyBNSKXCNMDNJFJZ-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.13
Rot. Bonds7

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

6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22539029) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID22539029
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H20N6O3/c1-3-31-19-10-5-4-7-18(19)27-22-20(28(29)30)21(23-13-24-22)26-17-9-6-8-16-15(17)12-11-14(2)25-16/h4-13H,3H2,1-2H3,(H2,23,24,26,27)
InChIKeyBNSKXCNMDNJFJZ-UHFFFAOYSA-N
XLogP5.13
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.13
H-Bond Donors ≤ 52
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

4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490056
4-N-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055
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
2-methoxy-N'-[6-[(2-methylquinolin-5-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536158
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-pyridin-3-ylpyrimidine-4,6-diamine
CID 22528062
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
6-N-butyl-4-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23486845
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (CID 22539029) is 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is CCOc1ccccc1Nc1ncnc(Nc2cccc3nc(C)ccc23)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BNSKXCNMDNJFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-3-31-19-10-5-4-7-18(19)27-22-20(28(29)30)21(23-13-24-22)26-17-9-6-8-16-15(17)12-11-14(2)25-16/h4-13H,3H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 416.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-ethoxyphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22539029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).