6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

C21H18N6O2 — CID 23484927

IUPAC6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H18N6O2/c1-13-8-9-15(11-14(13)2)25-20-19(27(28)29)21(24-12-23-20)26-18-7-3-6-17-16(18)5-4-10-22-17/h3-12H,1-2H3,(H2,23,24,25,26)
InChIKeyVMMXKRRXSHACFZ-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.04
Rot. Bonds5

About 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 23484927) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID23484927
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESCc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C21H18N6O2/c1-13-8-9-15(11-14(13)2)25-20-19(27(28)29)21(24-12-23-20)26-18-7-3-6-17-16(18)5-4-10-22-17/h3-12H,1-2H3,(H2,23,24,25,26)
InChIKeyVMMXKRRXSHACFZ-UHFFFAOYSA-N
XLogP5.04
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.04
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)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
5-nitro-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
4-methyl-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535108
N-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537689
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 23484927) is 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(Nc3cccc4ncccc34)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is VMMXKRRXSHACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13-8-9-15(11-14(13)2)25-20-19(27(28)29)21(24-12-23-20)26-18-7-3-6-17-16(18)5-4-10-22-17/h3-12H,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 386.42 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 23484927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).