4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile

C23H19N7O3 — CID 3806170

IUPAC4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C#N
InChIInChI=1S/C23H19N7O3/c24-13-18-6-7-20(12-19(18)14-25)33-23-21(30(31)32)22(26-16-27-23)29-10-8-28(9-11-29)15-17-4-2-1-3-5-17/h1-7,12,16H,8-11,15H2
InChIKeyWOWYYUJSLYYUFU-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.24
Rot. Bonds6

About 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile

4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile (PubChem CID 3806170) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
PubChem CID3806170
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C#N
InChIInChI=1S/C23H19N7O3/c24-13-18-6-7-20(12-19(18)14-25)33-23-21(30(31)32)22(26-16-27-23)29-10-8-28(9-11-29)15-17-4-2-1-3-5-17/h1-7,12,16H,8-11,15H2
InChIKeyWOWYYUJSLYYUFU-UHFFFAOYSA-N
XLogP3.24
TPSA132.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 23491289
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
4-(4-benzylpiperazin-1-yl)-6-(3,4-dimethylphenoxy)pyrimidin-5-amine
CID 19139382
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479295
4-[4-(4-fluorophenyl)piperazin-1-yl]-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482308
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile (CID 3806170) is 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ncnc(N3CCN(Cc4ccccc4)CC3)c2[N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile?
The InChIKey is WOWYYUJSLYYUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c24-13-18-6-7-20(12-19(18)14-25)33-23-21(30(31)32)22(26-16-27-23)29-10-8-28(9-11-29)15-17-4-2-1-3-5-17/h1-7,12,16H,8-11,15H2.
What are the key properties of 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile?
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile has a molecular weight of 441.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 3806170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).