1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol

C22H21N3O3 — CID 11494544

IUPAC1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C22H21N3O3/c26-17-8-10-25(11-9-17)22-23-18(15-4-2-1-3-5-15)13-19(24-22)16-6-7-20-21(12-16)28-14-27-20/h1-7,12-13,17,26H,8-11,14H2
InChIKeyGAJAOVHFNKJBPA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.50
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol

1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol (PubChem CID 11494544) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol
PubChem CID11494544
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)n2)CC1
InChIInChI=1S/C22H21N3O3/c26-17-8-10-25(11-9-17)22-23-18(15-4-2-1-3-5-15)13-19(24-22)16-6-7-20-21(12-16)28-14-27-20/h1-7,12-13,17,26H,8-11,14H2
InChIKeyGAJAOVHFNKJBPA-UHFFFAOYSA-N
XLogP3.50
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol (CID 11494544) is 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2nc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)n2)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol?
The InChIKey is GAJAOVHFNKJBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-17-8-10-25(11-9-17)22-23-18(15-4-2-1-3-5-15)13-19(24-22)16-6-7-20-21(12-16)28-14-27-20/h1-7,12-13,17,26H,8-11,14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol?
1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol has a molecular weight of 375.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)-6-phenylpyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 11494544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).