[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H23N5O — CID 118708992

IUPAC[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H23N5O/c28-21(26-13-15-27(16-14-26)22-23-11-4-12-24-22)19-7-9-20(10-8-19)25-17-18-5-2-1-3-6-18/h1-12,25H,13-17H2
InChIKeyDZUCBXJLKUSLEV-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.05
Rot. Bonds5

About [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 118708992) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID118708992
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H23N5O/c28-21(26-13-15-27(16-14-26)22-23-11-4-12-24-22)19-7-9-20(10-8-19)25-17-18-5-2-1-3-6-18/h1-12,25H,13-17H2
InChIKeyDZUCBXJLKUSLEV-UHFFFAOYSA-N
XLogP3.05
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 118708992) is [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(NCc2ccccc2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is DZUCBXJLKUSLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c28-21(26-13-15-27(16-14-26)22-23-11-4-12-24-22)19-7-9-20(10-8-19)25-17-18-5-2-1-3-6-18/h1-12,25H,13-17H2.
What are the key properties of [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 373.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylamino)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 118708992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).