3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one

C21H15FN6O — CID 140909764

IUPAC3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27)
InChIKeyGBYSJSRFDHJQTF-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.87
Rot. Bonds4

About 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one

3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one (PubChem CID 140909764) has the molecular formula C21H15FN6O and a molecular weight of 386.39 g/mol. Its IUPAC name is 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
PubChem CID140909764
Molecular FormulaC21H15FN6O
Molecular Weight386.39 g/mol
Exact Mass386.13
IUPAC Name3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O
InChIInChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27)
InChIKeyGBYSJSRFDHJQTF-UHFFFAOYSA-N
XLogP3.87
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The IUPAC name of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one (CID 140909764) is 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one is [C-]#[N+]c1c(N)ncnc1NCc1c(-c2ccccc2)[nH]c2c(F)cccc2c1=O.
What is the InChIKey of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
The InChIKey is GBYSJSRFDHJQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O/c1-24-18-20(23)26-11-27-21(18)25-10-14-16(12-6-3-2-4-7-12)28-17-13(19(14)29)8-5-9-15(17)22/h2-9,11H,10H2,(H,28,29)(H3,23,25,26,27).
What are the key properties of 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one?
3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one has a molecular weight of 386.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-isocyanopyrimidin-4-yl)amino]methyl]-8-fluoro-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 140909764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).