4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine

C20H20N6O3 — CID 23491289

IUPAC4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
SMILESO=[N+]([O-])c1c(Oc2cccnc2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20N6O3/c27-26(28)18-19(22-15-23-20(18)29-17-7-4-8-21-13-17)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2
InChIKeyDTRCZHRJEZJKKV-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.89
Rot. Bonds6

About 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine

4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine (PubChem CID 23491289) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
PubChem CID23491289
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine
SMILESO=[N+]([O-])c1c(Oc2cccnc2)ncnc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H20N6O3/c27-26(28)18-19(22-15-23-20(18)29-17-7-4-8-21-13-17)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2
InChIKeyDTRCZHRJEZJKKV-UHFFFAOYSA-N
XLogP2.89
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-nitro-6-pyridin-3-yloxypyrimidin-4-yl)morpholine
CID 3864052
4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzene-1,2-dicarbonitrile
CID 3806170
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280
3-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]-1,3-thiazolidine
CID 3683116
4-(4-benzylpiperazin-1-yl)-5-nitro-6-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pyrimidine
CID 3738330
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
4-(4-benzylpiperazin-1-yl)-5-nitro-1H-pyrimidin-6-one
CID 135817338
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
6-(4-benzylpiperazin-1-yl)-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23491185
2-[4-(5-amino-6-pyridin-3-yloxypyrimidin-4-yl)piperazin-1-yl]ethanol
CID 19140705
4-(2-methoxyphenoxy)-5-nitro-6-pyridin-3-yloxypyrimidine
CID 22538100

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine (CID 23491289) is 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine is O=[N+]([O-])c1c(Oc2cccnc2)ncnc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine?
The InChIKey is DTRCZHRJEZJKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c27-26(28)18-19(22-15-23-20(18)29-17-7-4-8-21-13-17)25-11-9-24(10-12-25)14-16-5-2-1-3-6-16/h1-8,13,15H,9-12,14H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine?
4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine has a molecular weight of 392.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-nitro-6-pyridin-3-yloxypyrimidine is sourced from PubChem (CID 23491289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).