4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C26H28FN5O2 — CID 118490260

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C26H28FN5O2/c1-30(2)21-10-12-32(13-11-21)26-29-24(19-8-9-20(15-28)22(27)14-19)23(25(34)31(26)3)18-6-4-17(16-33)5-7-18/h4-9,14,21,33H,10-13,16H2,1-3H3
InChIKeyWIVCGQQGIZCFIG-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.15
Rot. Bonds5

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118490260) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118490260
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C26H28FN5O2/c1-30(2)21-10-12-32(13-11-21)26-29-24(19-8-9-20(15-28)22(27)14-19)23(25(34)31(26)3)18-6-4-17(16-33)5-7-18/h4-9,14,21,33H,10-13,16H2,1-3H3
InChIKeyWIVCGQQGIZCFIG-UHFFFAOYSA-N
XLogP3.15
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118490260) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CO)cc3)c(=O)n2C)CC1.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is WIVCGQQGIZCFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-30(2)21-10-12-32(13-11-21)26-29-24(19-8-9-20(15-28)22(27)14-19)23(25(34)31(26)3)18-6-4-17(16-33)5-7-18/h4-9,14,21,33H,10-13,16H2,1-3H3.
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(hydroxymethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118490260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).