6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

C14H13N7O2 — CID 154640969

IUPAC6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)nc1
InChIInChI=1S/C14H13N7O2/c15-7-11-1-2-13(16-8-11)19-3-5-20(6-4-19)14-17-9-12(10-18-14)21(22)23/h1-2,8-10H,3-6H2
InChIKeyPUOPUGSUUCPASK-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.98
Rot. Bonds3

About 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile

6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154640969) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154640969
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)nc1
InChIInChI=1S/C14H13N7O2/c15-7-11-1-2-13(16-8-11)19-3-5-20(6-4-19)14-17-9-12(10-18-14)21(22)23/h1-2,8-10H,3-6H2
InChIKeyPUOPUGSUUCPASK-UHFFFAOYSA-N
XLogP0.98
TPSA112.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile (CID 154640969) is 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)nc1.
What is the InChIKey of 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is PUOPUGSUUCPASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c15-7-11-1-2-13(16-8-11)19-3-5-20(6-4-19)14-17-9-12(10-18-14)21(22)23/h1-2,8-10H,3-6H2.
What are the key properties of 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 311.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-nitropyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154640969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).