3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile

C26H29N5O4 — CID 85472434

IUPAC3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C26H29N5O4/c1-28-16-20(32)17-35-21-6-3-5-19(13-21)26-29-22(15-25(30-26)31(2)10-4-9-27)18-7-8-23-24(14-18)34-12-11-33-23/h3,5-8,13-15,20,28,32H,4,10-12,16-17H2,1-2H3
InChIKeyBHNDCLNHVQZSLF-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.89
Rot. Bonds10

About 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile

3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85472434) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85472434
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C26H29N5O4/c1-28-16-20(32)17-35-21-6-3-5-19(13-21)26-29-22(15-25(30-26)31(2)10-4-9-27)18-7-8-23-24(14-18)34-12-11-33-23/h3,5-8,13-15,20,28,32H,4,10-12,16-17H2,1-2H3
InChIKeyBHNDCLNHVQZSLF-UHFFFAOYSA-N
XLogP2.89
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile (CID 85472434) is 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3ccc4c(c3)OCCO4)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is BHNDCLNHVQZSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-28-16-20(32)17-35-21-6-3-5-19(13-21)26-29-22(15-25(30-26)31(2)10-4-9-27)18-7-8-23-24(14-18)34-12-11-33-23/h3,5-8,13-15,20,28,32H,4,10-12,16-17H2,1-2H3.
What are the key properties of 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 475.55 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85472434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).