1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

C15H9F5N6O — CID 155451390

IUPAC1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESNc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N6O/c16-9-4-7-3-8(2-1-6(7)5-22-9)23-14(27)26-13-24-11(15(18,19)20)10(17)12(21)25-13/h1-5H,(H4,21,23,24,25,26,27)
InChIKeyIHXKIVQIPYZARB-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.55
Rot. Bonds2

About 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea

1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (PubChem CID 155451390) has the molecular formula C15H9F5N6O and a molecular weight of 384.27 g/mol. Its IUPAC name is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
PubChem CID155451390
Molecular FormulaC15H9F5N6O
Molecular Weight384.27 g/mol
Exact Mass384.08
IUPAC Name1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea
SMILESNc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(C(F)(F)F)c1F
InChIInChI=1S/C15H9F5N6O/c16-9-4-7-3-8(2-1-6(7)5-22-9)23-14(27)26-13-24-11(15(18,19)20)10(17)12(21)25-13/h1-5H,(H4,21,23,24,25,26,27)
InChIKeyIHXKIVQIPYZARB-UHFFFAOYSA-N
XLogP3.55
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea (CID 155451390) is 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is Nc1nc(NC(=O)Nc2ccc3cnc(F)cc3c2)nc(C(F)(F)F)c1F.
What is the InChIKey of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
The InChIKey is IHXKIVQIPYZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N6O/c16-9-4-7-3-8(2-1-6(7)5-22-9)23-14(27)26-13-24-11(15(18,19)20)10(17)12(21)25-13/h1-5H,(H4,21,23,24,25,26,27).
What are the key properties of 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea?
1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea has a molecular weight of 384.27 g/mol, XLogP of 3.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-fluoroisoquinolin-6-yl)urea is sourced from PubChem (CID 155451390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).