4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile

C16H15N5O — CID 2423076

IUPAC4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H15N5O/c17-12-13-2-4-14(5-3-13)15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-11H2
InChIKeyRGPWYZAHALNEKG-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.31
Rot. Bonds2

About 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile

4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile (PubChem CID 2423076) has the molecular formula C16H15N5O and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile
PubChem CID2423076
Molecular FormulaC16H15N5O
Molecular Weight293.33 g/mol
Exact Mass293.13
IUPAC Name4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C16H15N5O/c17-12-13-2-4-14(5-3-13)15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-11H2
InChIKeyRGPWYZAHALNEKG-UHFFFAOYSA-N
XLogP1.31
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile (CID 2423076) is 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is RGPWYZAHALNEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O/c17-12-13-2-4-14(5-3-13)15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-11H2.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile?
4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 293.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 2423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).