2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one

C12H15N3O — CID 20583157

IUPAC2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1nn2c(=O)c(C)c(C)nc2c(C)c1C
InChIInChI=1S/C12H15N3O/c1-6-7(2)11-13-9(4)8(3)12(16)15(11)14-10(6)5/h1-5H3
InChIKeyAOFPEAGKTCYJQO-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.63
Rot. Bonds

About 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one

2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 20583157) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one
PubChem CID20583157
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1nn2c(=O)c(C)c(C)nc2c(C)c1C
InChIInChI=1S/C12H15N3O/c1-6-7(2)11-13-9(4)8(3)12(16)15(11)14-10(6)5/h1-5H3
InChIKeyAOFPEAGKTCYJQO-UHFFFAOYSA-N
XLogP1.63
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one (CID 20583157) is 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one is Cc1nn2c(=O)c(C)c(C)nc2c(C)c1C.
What is the InChIKey of 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is AOFPEAGKTCYJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-6-7(2)11-13-9(4)8(3)12(16)15(11)14-10(6)5/h1-5H3.
What are the key properties of 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one?
2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 217.27 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,9-pentamethylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 20583157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).