6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

C27H33N5O2 — CID 155409166

IUPAC6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-19(14-26)32(4)24-9-8-21(29-30-24)20-7-6-18(12-23(20)33)22-13-25(34)31(3)17-28-22/h6-9,12-13,17,19,33H,5,10-11,14-16H2,1-4H3/t19?,26-,27+
InChIKeyILQUZBWDJIEZJZ-QYCURKDESA-N
MW459.59 g/mol
LogP4.80
Rot. Bonds4

About 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 155409166) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID155409166
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2
InChIInChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-19(14-26)32(4)24-9-8-21(29-30-24)20-7-6-18(12-23(20)33)22-13-25(34)31(3)17-28-22/h6-9,12-13,17,19,33H,5,10-11,14-16H2,1-4H3/t19?,26-,27+
InChIKeyILQUZBWDJIEZJZ-QYCURKDESA-N
XLogP4.80
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 155409166) is 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is CN(c1ccc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)nn1)C1C[C@]2(C)CCC[C@](C)(C1)C2.
What is the InChIKey of 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is ILQUZBWDJIEZJZ-QYCURKDESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-26-10-5-11-27(2,16-26)15-19(14-26)32(4)24-9-8-21(29-30-24)20-7-6-18(12-23(20)33)22-13-25(34)31(3)17-28-22/h6-9,12-13,17,19,33H,5,10-11,14-16H2,1-4H3/t19?,26-,27+.
What are the key properties of 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 459.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 155409166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).