N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

C20H12F4N4O — CID 20819963

IUPACN-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12
InChIInChI=1S/C20H12F4N4O/c21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16/h1-11H,(H,26,27,28)
InChIKeyZWTIQDNTYFZQNA-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.72
Rot. Bonds4

About N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 20819963) has the molecular formula C20H12F4N4O and a molecular weight of 400.34 g/mol. Its IUPAC name is N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID20819963
Molecular FormulaC20H12F4N4O
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC NameN-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12
InChIInChI=1S/C20H12F4N4O/c21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16/h1-11H,(H,26,27,28)
InChIKeyZWTIQDNTYFZQNA-UHFFFAOYSA-N
XLogP5.72
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 20819963) is N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is Fc1cc(Nc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.
What is the InChIKey of N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZWTIQDNTYFZQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N4O/c21-15-10-13(27-19-26-9-7-18(28-19)20(22,23)24)4-5-17(15)29-16-3-1-2-12-11-25-8-6-14(12)16/h1-11H,(H,26,27,28).
What are the key properties of N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 400.34 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 20819963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).