5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one

C20H21ClN4O2 — CID 139667808

IUPAC5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(-c3ncccc3N)cc2)c(Cl)c1=O
InChIInChI=1S/C20H21ClN4O2/c1-20(2,3)25-19(26)17(21)16(11-24-25)27-12-13-6-8-14(9-7-13)18-15(22)5-4-10-23-18/h4-11H,12,22H2,1-3H3
InChIKeyIDBGGAJSOGXTOK-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.87
Rot. Bonds4

About 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one

5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 139667808) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID139667808
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(-c3ncccc3N)cc2)c(Cl)c1=O
InChIInChI=1S/C20H21ClN4O2/c1-20(2,3)25-19(26)17(21)16(11-24-25)27-12-13-6-8-14(9-7-13)18-15(22)5-4-10-23-18/h4-11H,12,22H2,1-3H3
InChIKeyIDBGGAJSOGXTOK-UHFFFAOYSA-N
XLogP3.87
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one (CID 139667808) is 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(-c3ncccc3N)cc2)c(Cl)c1=O.
What is the InChIKey of 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is IDBGGAJSOGXTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-20(2,3)25-19(26)17(21)16(11-24-25)27-12-13-6-8-14(9-7-13)18-15(22)5-4-10-23-18/h4-11H,12,22H2,1-3H3.
What are the key properties of 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 384.87 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 139667808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).