6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione

C19H16Cl2N6O4 — CID 155268244

IUPAC6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C45CCC(C4)C5)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H16Cl2N6O4/c20-11-3-9(27-18(30)23-17(29)15(22)26-27)4-12(21)14(11)31-13-5-10(16(28)25-24-13)19-2-1-8(6-19)7-19/h3-5,8H,1-2,6-7H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyLBAUYQAWYIBOFP-UHFFFAOYSA-N
MW463.28 g/mol
LogP2.13
Rot. Bonds4

About 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione (PubChem CID 155268244) has the molecular formula C19H16Cl2N6O4 and a molecular weight of 463.28 g/mol. Its IUPAC name is 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
PubChem CID155268244
Molecular FormulaC19H16Cl2N6O4
Molecular Weight463.28 g/mol
Exact Mass462.06
IUPAC Name6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione
SMILESNc1nn(-c2cc(Cl)c(Oc3cc(C45CCC(C4)C5)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H16Cl2N6O4/c20-11-3-9(27-18(30)23-17(29)15(22)26-27)4-12(21)14(11)31-13-5-10(16(28)25-24-13)19-2-1-8(6-19)7-19/h3-5,8H,1-2,6-7H2,(H2,22,26)(H,25,28)(H,23,29,30)
InChIKeyLBAUYQAWYIBOFP-UHFFFAOYSA-N
XLogP2.13
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione (CID 155268244) is 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione is Nc1nn(-c2cc(Cl)c(Oc3cc(C45CCC(C4)C5)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is LBAUYQAWYIBOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6O4/c20-11-3-9(27-18(30)23-17(29)15(22)26-27)4-12(21)14(11)31-13-5-10(16(28)25-24-13)19-2-1-8(6-19)7-19/h3-5,8H,1-2,6-7H2,(H2,22,26)(H,25,28)(H,23,29,30).
What are the key properties of 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 463.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-[[5-(1-bicyclo[2.1.1]hexanyl)-6-oxo-1H-pyridazin-3-yl]oxy]-3,5-dichlorophenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 155268244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).