2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

C28H31N5O2 — CID 24758850

About 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol

2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (PubChem CID 24758850) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
• PubChem CID: 24758850
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol
• SMILES: CC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ncccn2)cn1
• InChI: InChI=1S/C28H31N5O2/c1-19(2)28(5,25-13-11-22(17-31-25)35-18-26-29-15-6-16-30-26)21-9-7-20(8-10-21)23-12-14-24(33-32-23)27(3,4)34/h6-17,19,34H,18H2,1-5H3
• InChIKey: JACZWJQEONHXHD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 93.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?

The IUPAC name of 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol (CID 24758850) is 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?

The canonical SMILES for 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is CC(C)C(C)(c1ccc(-c2ccc(C(C)(C)O)nn2)cc1)c1ccc(OCc2ncccn2)cn1.

What is the InChIKey of 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?

The InChIKey is JACZWJQEONHXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19(2)28(5,25-13-11-22(17-31-25)35-18-26-29-15-6-16-30-26)21-9-7-20(8-10-21)23-12-14-24(33-32-23)27(3,4)34/h6-17,19,34H,18H2,1-5H3.

What are the key properties of 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol?

2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol has a molecular weight of 469.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[3-methyl-2-[5-(pyrimidin-2-ylmethoxy)-2-pyridinyl]butan-2-yl]phenyl]pyridazin-3-yl]propan-2-ol is sourced from PubChem (CID 24758850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).