6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H24F7N7O2 — CID 169118311

IUPAC6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1ccc2cc(-c3nc(C)c(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O.C5H4F3N3O/c1-3-4-5-7-28-8-6-12-9-14(15(21)10-13(12)19(28)29)18-26-11(2)16(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10H,3-5,7H2,1-2H3,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyDXXFKWMKXGLRLK-UHFFFAOYSA-N
MW587.50 g/mol
LogP5.07
Rot. Bonds5

About 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118311) has the molecular formula C25H24F7N7O2 and a molecular weight of 587.50 g/mol. Its IUPAC name is 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118311
Molecular FormulaC25H24F7N7O2
Molecular Weight587.50 g/mol
Exact Mass587.19
IUPAC Name6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCn1ccc2cc(-c3nc(C)c(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O.C5H4F3N3O/c1-3-4-5-7-28-8-6-12-9-14(15(21)10-13(12)19(28)29)18-26-11(2)16(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10H,3-5,7H2,1-2H3,(H2,25,26,27);1H,(H3,9,11,12)
InChIKeyDXXFKWMKXGLRLK-UHFFFAOYSA-N
XLogP5.07
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118311) is 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1ccc2cc(-c3nc(C)c(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is DXXFKWMKXGLRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O.C5H4F3N3O/c1-3-4-5-7-28-8-6-12-9-14(15(21)10-13(12)19(28)29)18-26-11(2)16(17(25)27-18)20(22,23)24;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-10H,3-5,7H2,1-2H3,(H2,25,26,27);1H,(H3,9,11,12).
What are the key properties of 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 587.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).