1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one

C29H30N6O2 — CID 134290437

IUPAC1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O
InChIInChI=1S/C29H30N6O2/c1-17-12-13-23(35-20(4)26-18(2)32-33-19(3)27(26)21(35)5)14-24(17)30-29-31-28(36)25(37-6)16-34(29)15-22-10-8-7-9-11-22/h7-14,16H,15H2,1-6H3,(H,30,31,36)
InChIKeyGQZHBVOWIWKTQM-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.32
Rot. Bonds6

About 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one

1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (PubChem CID 134290437) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
PubChem CID134290437
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O
InChIInChI=1S/C29H30N6O2/c1-17-12-13-23(35-20(4)26-18(2)32-33-19(3)27(26)21(35)5)14-24(17)30-29-31-28(36)25(37-6)16-34(29)15-22-10-8-7-9-11-22/h7-14,16H,15H2,1-6H3,(H,30,31,36)
InChIKeyGQZHBVOWIWKTQM-UHFFFAOYSA-N
XLogP5.32
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (CID 134290437) is 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O.
What is the InChIKey of 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?
The InChIKey is GQZHBVOWIWKTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-17-12-13-23(35-20(4)26-18(2)32-33-19(3)27(26)21(35)5)14-24(17)30-29-31-28(36)25(37-6)16-34(29)15-22-10-8-7-9-11-22/h7-14,16H,15H2,1-6H3,(H,30,31,36).
What are the key properties of 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?
1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one has a molecular weight of 494.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).