4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C26H29F3N6O3 — CID 169118119

IUPAC4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCC.CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c1=O.Nc1cn[nH]c(=O)c1C=O
InChIInChI=1S/C19H18F3N3O.C5H5N3O2.C2H6/c1-2-3-4-8-25-9-7-13-10-14(5-6-16(13)18(25)26)17-23-11-15(12-24-17)19(20,21)22;6-4-1-7-8-5(10)3(4)2-9;1-2/h5-7,9-12H,2-4,8H2,1H3;1-2H,(H3,6,8,10);1-2H3
InChIKeyBTRJCHVPBJZRMC-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.86
Rot. Bonds6

About 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118119) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID169118119
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESCC.CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c1=O.Nc1cn[nH]c(=O)c1C=O
InChIInChI=1S/C19H18F3N3O.C5H5N3O2.C2H6/c1-2-3-4-8-25-9-7-13-10-14(5-6-16(13)18(25)26)17-23-11-15(12-24-17)19(20,21)22;6-4-1-7-8-5(10)3(4)2-9;1-2/h5-7,9-12H,2-4,8H2,1H3;1-2H,(H3,6,8,10);1-2H3
InChIKeyBTRJCHVPBJZRMC-UHFFFAOYSA-N
XLogP4.86
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118119) is 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is CC.CCCCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)ccc2c1=O.Nc1cn[nH]c(=O)c1C=O.
What is the InChIKey of 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is BTRJCHVPBJZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O.C5H5N3O2.C2H6/c1-2-3-4-8-25-9-7-13-10-14(5-6-16(13)18(25)26)17-23-11-15(12-24-17)19(20,21)22;6-4-1-7-8-5(10)3(4)2-9;1-2/h5-7,9-12H,2-4,8H2,1H3;1-2H,(H3,6,8,10);1-2H3.
What are the key properties of 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 530.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-oxo-1H-pyridazine-5-carbaldehyde;ethane;2-pentyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).