2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile

C25H26N4O — CID 143859834

IUPAC2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile
SMILESCC/C=C(/NCc1cnc(C)nc1)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1
InChIInChI=1S/C25H26N4O/c1-4-5-25(29-15-20-13-27-18(3)28-14-20)22-10-19(16-30)9-21(11-22)24-7-6-17(2)8-23(24)12-26/h5-11,13-14,29-30H,4,15-16H2,1-3H3/b25-5+
InChIKeyWCWONOQMVCYGOF-VVAXDPKNSA-N
MW398.51 g/mol
LogP4.67
Rot. Bonds7

About 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile

2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile (PubChem CID 143859834) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile
PubChem CID143859834
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile
SMILESCC/C=C(/NCc1cnc(C)nc1)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1
InChIInChI=1S/C25H26N4O/c1-4-5-25(29-15-20-13-27-18(3)28-14-20)22-10-19(16-30)9-21(11-22)24-7-6-17(2)8-23(24)12-26/h5-11,13-14,29-30H,4,15-16H2,1-3H3/b25-5+
InChIKeyWCWONOQMVCYGOF-VVAXDPKNSA-N
XLogP4.67
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile (CID 143859834) is 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile is CC/C=C(/NCc1cnc(C)nc1)c1cc(CO)cc(-c2ccc(C)cc2C#N)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile?
The InChIKey is WCWONOQMVCYGOF-VVAXDPKNSA-N. The full InChI is InChI=1S/C25H26N4O/c1-4-5-25(29-15-20-13-27-18(3)28-14-20)22-10-19(16-30)9-21(11-22)24-7-6-17(2)8-23(24)12-26/h5-11,13-14,29-30H,4,15-16H2,1-3H3/b25-5+.
What are the key properties of 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile?
2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-5-[(E)-1-[(2-methylpyrimidin-5-yl)methylamino]but-1-enyl]phenyl]-5-methylbenzonitrile is sourced from PubChem (CID 143859834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).