4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

C22H20N6O2 — CID 23490056

IUPAC4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(NCCc4ccccc4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C22H20N6O2/c1-15-10-11-17-18(26-15)8-5-9-19(17)27-22-20(28(29)30)21(24-14-25-22)23-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13H2,1H3,(H2,23,24,25,27)
InChIKeyZZWKDHOKOOEIGI-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.64
Rot. Bonds7

About 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine

4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23490056) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23490056
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
SMILESCc1ccc2c(Nc3ncnc(NCCc4ccccc4)c3[N+](=O)[O-])cccc2n1
InChIInChI=1S/C22H20N6O2/c1-15-10-11-17-18(26-15)8-5-9-19(17)27-22-20(28(29)30)21(24-14-25-22)23-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13H2,1H3,(H2,23,24,25,27)
InChIKeyZZWKDHOKOOEIGI-UHFFFAOYSA-N
XLogP4.64
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.64
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

5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
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-methyl-6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22527055
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
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
6-N-butyl-4-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23486721
2-methyl-N-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 23490235
4-N-(2,5-difluorophenyl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 23490029
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 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine (CID 23490056) is 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is Cc1ccc2c(Nc3ncnc(NCCc4ccccc4)c3[N+](=O)[O-])cccc2n1.
What is the InChIKey of 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is ZZWKDHOKOOEIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-15-10-11-17-18(26-15)8-5-9-19(17)27-22-20(28(29)30)21(24-14-25-22)23-13-12-16-6-3-2-4-7-16/h2-11,14H,12-13H2,1H3,(H2,23,24,25,27).
What are the key properties of 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine?
4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 400.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylquinolin-5-yl)-5-nitro-6-N-(2-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).