6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

C17H14Cl2N6O4 — CID 163293549

IUPAC6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILES[2H]c1c(-n2nc(N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3C)c1Cl
InChIInChI=1S/C17H14Cl2N6O4/c1-6-2-3-8-11(6)14(26)22-23-16(8)29-12-9(18)4-7(5-10(12)19)25-17(28)21-15(27)13(20)24-25/h4-6H,2-3H2,1H3,(H2,20,24)(H,22,26)(H,21,27,28)/i4D
InChIKeyBWAVFVPASXWWGI-QYKNYGDISA-N
MW438.25 g/mol
LogP1.74
Rot. Bonds3

About 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 163293549) has the molecular formula C17H14Cl2N6O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID163293549
Molecular FormulaC17H14Cl2N6O4
Molecular Weight438.25 g/mol
Exact Mass437.05
IUPAC Name6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione
SMILES[2H]c1c(-n2nc(N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3C)c1Cl
InChIInChI=1S/C17H14Cl2N6O4/c1-6-2-3-8-11(6)14(26)22-23-16(8)29-12-9(18)4-7(5-10(12)19)25-17(28)21-15(27)13(20)24-25/h4-6H,2-3H2,1H3,(H2,20,24)(H,22,26)(H,21,27,28)/i4D
InChIKeyBWAVFVPASXWWGI-QYKNYGDISA-N
XLogP1.74
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-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-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione (CID 163293549) is 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is [2H]c1c(-n2nc(N)c(=O)[nH]c2=O)cc(Cl)c(Oc2n[nH]c(=O)c3c2CCC3C)c1Cl.
What is the InChIKey of 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is BWAVFVPASXWWGI-QYKNYGDISA-N. The full InChI is InChI=1S/C17H14Cl2N6O4/c1-6-2-3-8-11(6)14(26)22-23-16(8)29-12-9(18)4-7(5-10(12)19)25-17(28)21-15(27)13(20)24-25/h4-6H,2-3H2,1H3,(H2,20,24)(H,22,26)(H,21,27,28)/i4D.
What are the key properties of 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione?
6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 438.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-2-deuterio-4-[(7-methyl-1-oxo-2,5,6,7-tetrahydrocyclopenta[d]pyridazin-4-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 163293549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).