4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile

C19H22N6O — CID 119108490

IUPAC4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H22N6O/c20-14-16-2-4-17(5-3-16)15-21-9-6-18(26)24-10-12-25(13-11-24)19-22-7-1-8-23-19/h1-5,7-8,21H,6,9-13,15H2
InChIKeyDPUHOLZDNAESJF-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.18
Rot. Bonds6

About 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile

4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile (PubChem CID 119108490) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
PubChem CID119108490
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H22N6O/c20-14-16-2-4-17(5-3-16)15-21-9-6-18(26)24-10-12-25(13-11-24)19-22-7-1-8-23-19/h1-5,7-8,21H,6,9-13,15H2
InChIKeyDPUHOLZDNAESJF-UHFFFAOYSA-N
XLogP1.18
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]benzonitrile
CID 109004969
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
3-(furan-2-ylmethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 56823440
1-[(4-cyanophenyl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51122742
N-(4-cyanophenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113135076
3-chloro-2-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
CID 133354950
3-(benzylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109018934
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
N'-[(4-cyanophenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205443
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]quinoline-3-carbonitrile
CID 133354904
4-[[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylmethyl]benzonitrile
CID 112789369

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile (CID 119108490) is 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile is N#Cc1ccc(CNCCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile?
The InChIKey is DPUHOLZDNAESJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c20-14-16-2-4-17(5-3-16)15-21-9-6-18(26)24-10-12-25(13-11-24)19-22-7-1-8-23-19/h1-5,7-8,21H,6,9-13,15H2.
What are the key properties of 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile?
4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]methyl]benzonitrile is sourced from PubChem (CID 119108490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).