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

C26H31N5O4 — CID 85472435

IUPAC3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C26H31N5O4/c1-28-16-20(32)17-35-21-8-5-7-19(13-21)26-29-22(15-25(30-26)31(2)12-6-11-27)18-9-10-23(33-3)24(14-18)34-4/h5,7-10,13-15,20,28,32H,6,12,16-17H2,1-4H3
InChIKeyUMAGGBIIAPKGOG-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.14
Rot. Bonds12

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

3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85472435) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85472435
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C26H31N5O4/c1-28-16-20(32)17-35-21-8-5-7-19(13-21)26-29-22(15-25(30-26)31(2)12-6-11-27)18-9-10-23(33-3)24(14-18)34-4/h5,7-10,13-15,20,28,32H,6,12,16-17H2,1-4H3
InChIKeyUMAGGBIIAPKGOG-UHFFFAOYSA-N
XLogP3.14
TPSA112.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile (CID 85472435) is 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is UMAGGBIIAPKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-28-16-20(32)17-35-21-8-5-7-19(13-21)26-29-22(15-25(30-26)31(2)12-6-11-27)18-9-10-23(33-3)24(14-18)34-4/h5,7-10,13-15,20,28,32H,6,12,16-17H2,1-4H3.
What are the key properties of 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile?
3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 477.57 g/mol, XLogP of 3.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,4-dimethoxyphenyl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85472435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).