3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile

C22H19N5O — CID 15951469

IUPAC3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIInChI=1S/C22H19N5O/c23-16-17-3-1-4-20(15-17)18-5-7-19(8-6-18)21(28)26-11-13-27(14-12-26)22-24-9-2-10-25-22/h1-10,15H,11-14H2
InChIKeyLDKDGKGTGCMHGV-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.98
Rot. Bonds3

About 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile

3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile (PubChem CID 15951469) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile
PubChem CID15951469
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1
InChIInChI=1S/C22H19N5O/c23-16-17-3-1-4-20(15-17)18-5-7-19(8-6-18)21(28)26-11-13-27(14-12-26)22-24-9-2-10-25-22/h1-10,15H,11-14H2
InChIKeyLDKDGKGTGCMHGV-UHFFFAOYSA-N
XLogP2.98
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The IUPAC name of 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile (CID 15951469) is 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)c1.
What is the InChIKey of 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
The InChIKey is LDKDGKGTGCMHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-16-17-3-1-4-20(15-17)18-5-7-19(8-6-18)21(28)26-11-13-27(14-12-26)22-24-9-2-10-25-22/h1-10,15H,11-14H2.
What are the key properties of 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile?
3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile has a molecular weight of 369.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]benzonitrile is sourced from PubChem (CID 15951469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).