6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

C20H15FN6O2 — CID 22537665

IUPAC6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C20H15FN6O2/c21-14-8-6-13(7-9-14)11-23-19-18(27(28)29)20(25-12-24-19)26-17-5-1-4-16-15(17)3-2-10-22-16/h1-10,12H,11H2,(H2,23,24,25,26)
InChIKeyBDZCQRZBOLNXIU-UHFFFAOYSA-N
MW390.38 g/mol
LogP4.43
Rot. Bonds6

About 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine

6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (PubChem CID 22537665) has the molecular formula C20H15FN6O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
PubChem CID22537665
Molecular FormulaC20H15FN6O2
Molecular Weight390.38 g/mol
Exact Mass390.12
IUPAC Name6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1cccc2ncccc12
InChIInChI=1S/C20H15FN6O2/c21-14-8-6-13(7-9-14)11-23-19-18(27(28)29)20(25-12-24-19)26-17-5-1-4-16-15(17)3-2-10-22-16/h1-10,12H,11H2,(H2,23,24,25,26)
InChIKeyBDZCQRZBOLNXIU-UHFFFAOYSA-N
XLogP4.43
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.43
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-4-N,6-N-di(quinolin-5-yl)pyrimidine-4,6-diamine
CID 22537644
5-nitro-6-N-(2-phenylethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23490007
N-[6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22528153
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
4-N-(3,5-dichlorophenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23483626
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22528588
5-nitro-6-N-(oxolan-2-ylmethyl)-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23481607
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
6-N-(3,4-dimethylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484927
4-N-(5-chloro-2-pyridinyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22531222
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine (CID 22537665) is 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1cccc2ncccc12.
What is the InChIKey of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
The InChIKey is BDZCQRZBOLNXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2/c21-14-8-6-13(7-9-14)11-23-19-18(27(28)29)20(25-12-24-19)26-17-5-1-4-16-15(17)3-2-10-22-16/h1-10,12H,11H2,(H2,23,24,25,26).
What are the key properties of 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine?
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine has a molecular weight of 390.38 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22537665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).