5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine

C13H10FN5 — CID 80789073

IUPAC5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine
SMILESNc1ncc(F)c(Nc2cccc3cnccc23)n1
InChIInChI=1S/C13H10FN5/c14-10-7-17-13(15)19-12(10)18-11-3-1-2-8-6-16-5-4-9(8)11/h1-7H,(H3,15,17,18,19)
InChIKeyIRTKKYQXKYLKKH-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.49
Rot. Bonds2

About 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine

5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine (PubChem CID 80789073) has the molecular formula C13H10FN5 and a molecular weight of 255.26 g/mol. Its IUPAC name is 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine
PubChem CID80789073
Molecular FormulaC13H10FN5
Molecular Weight255.26 g/mol
Exact Mass255.09
IUPAC Name5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine
SMILESNc1ncc(F)c(Nc2cccc3cnccc23)n1
InChIInChI=1S/C13H10FN5/c14-10-7-17-13(15)19-12(10)18-11-3-1-2-8-6-16-5-4-9(8)11/h1-7H,(H3,15,17,18,19)
InChIKeyIRTKKYQXKYLKKH-UHFFFAOYSA-N
XLogP2.49
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-isoquinolin-5-yl-5-methylpyrimidine-2,4-diamine
CID 80789594
4-N-(2,3-dichlorophenyl)-5-fluoropyrimidine-2,4-diamine
CID 80755046
4-N-(3-bromo-2-methylphenyl)-5-fluoropyrimidine-2,4-diamine
CID 107638778
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
CID 66111882
4-N-isoquinolin-5-yl-2-methyl-1H-imidazole-4,5-diamine
CID 55011951
3-N-isoquinolin-5-yl-1-methylpyrazole-3,4-diamine
CID 103078111
4-N-isoquinolin-5-yl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80789872
2-N-isoquinolin-5-yl-4-methylpyridine-2,5-diamine
CID 79173234
4-N-isoquinolin-5-yl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80789513
5-fluoro-4-N-[2-(methoxymethyl)phenyl]pyrimidine-2,4-diamine
CID 80801553
5-chloro-4-N-(3-chloro-2-fluorophenyl)pyrimidine-2,4-diamine
CID 80755029
3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine (CID 80789073) is 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine is Nc1ncc(F)c(Nc2cccc3cnccc23)n1.
What is the InChIKey of 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine?
The InChIKey is IRTKKYQXKYLKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5/c14-10-7-17-13(15)19-12(10)18-11-3-1-2-8-6-16-5-4-9(8)11/h1-7H,(H3,15,17,18,19).
What are the key properties of 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine?
5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine has a molecular weight of 255.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-isoquinolin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 80789073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).