6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

C20H15Cl2N7O4 — CID 157341704

IUPAC6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(O)cn4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C20H15Cl2N7O4/c1-9-18(23)28-29(20(32)25-9)12-6-14(21)17(15(22)7-12)33-16-5-10(19(31)27-26-16)4-11-2-3-13(30)8-24-11/h2-3,5-8,30H,1,4H2,(H2,23,28)(H,25,32)(H,27,31)
InChIKeyKBSCEZWSINDSHP-UHFFFAOYSA-N
MW488.29 g/mol
LogP2.88
Rot. Bonds5

About 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one

6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (PubChem CID 157341704) has the molecular formula C20H15Cl2N7O4 and a molecular weight of 488.29 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
PubChem CID157341704
Molecular FormulaC20H15Cl2N7O4
Molecular Weight488.29 g/mol
Exact Mass487.06
IUPAC Name6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(O)cn4)c(=O)[nH]n3)c(Cl)c2)N=C1N
InChIInChI=1S/C20H15Cl2N7O4/c1-9-18(23)28-29(20(32)25-9)12-6-14(21)17(15(22)7-12)33-16-5-10(19(31)27-26-16)4-11-2-3-13(30)8-24-11/h2-3,5-8,30H,1,4H2,(H2,23,28)(H,25,32)(H,27,31)
InChIKeyKBSCEZWSINDSHP-UHFFFAOYSA-N
XLogP2.88
TPSA158.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.29
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one (CID 157341704) is 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(Cc4ccc(O)cn4)c(=O)[nH]n3)c(Cl)c2)N=C1N.
What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
The InChIKey is KBSCEZWSINDSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O4/c1-9-18(23)28-29(20(32)25-9)12-6-14(21)17(15(22)7-12)33-16-5-10(19(31)27-26-16)4-11-2-3-13(30)8-24-11/h2-3,5-8,30H,1,4H2,(H2,23,28)(H,25,32)(H,27,31).
What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one?
6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one has a molecular weight of 488.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3,5-dichloro-4-[[5-[(5-hydroxy-2-pyridinyl)methyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 157341704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).