2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

C25H26FN5O2 — CID 118490247

IUPAC2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C25H26FN5O2/c1-28-20-9-11-31(12-10-20)25-29-23(18-7-8-19(14-27)21(26)13-18)22(24(33)30(25)2)17-5-3-16(15-32)4-6-17/h3-8,13,20,28,32H,9-12,15H2,1-2H3
InChIKeyVXXRHDGQBLVVJT-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.81
Rot. Bonds5

About 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118490247) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118490247
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C25H26FN5O2/c1-28-20-9-11-31(12-10-20)25-29-23(18-7-8-19(14-27)21(26)13-18)22(24(33)30(25)2)17-5-3-16(15-32)4-6-17/h3-8,13,20,28,32H,9-12,15H2,1-2H3
InChIKeyVXXRHDGQBLVVJT-UHFFFAOYSA-N
XLogP2.81
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (CID 118490247) is 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1.
What is the InChIKey of 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is VXXRHDGQBLVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-28-20-9-11-31(12-10-20)25-29-23(18-7-8-19(14-27)21(26)13-18)22(24(33)30(25)2)17-5-3-16(15-32)4-6-17/h3-8,13,20,28,32H,9-12,15H2,1-2H3.
What are the key properties of 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 447.51 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(hydroxymethyl)phenyl]-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118490247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).