3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile

C16H16N6O2 — CID 94032540

IUPAC3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O2/c17-10-12-4-5-14(15(9-12)22(23)24)20-13-3-1-8-21(11-13)16-18-6-2-7-19-16/h2,4-7,9,13,20H,1,3,8,11H2/t13-/m1/s1
InChIKeyNKBVGCGFORTFCG-CYBMUJFWSA-N
MW324.34 g/mol
LogP2.34
Rot. Bonds4

About 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile

3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile (PubChem CID 94032540) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
PubChem CID94032540
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
SMILESN#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O2/c17-10-12-4-5-14(15(9-12)22(23)24)20-13-3-1-8-21(11-13)16-18-6-2-7-19-16/h2,4-7,9,13,20H,1,3,8,11H2/t13-/m1/s1
InChIKeyNKBVGCGFORTFCG-CYBMUJFWSA-N
XLogP2.34
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
N-[[4-(methylamino)-3-nitrophenyl]methyl]-1-pyrimidin-2-ylpiperidin-3-amine
CID 56822888
4-[[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]amino]-N-cyclopropyl-3-nitrobenzamide
CID 133296339
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
2-fluoro-6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032537
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
6-[4-(4-bromo-2-nitroanilino)piperidin-1-yl]pyridine-3-carbonitrile
CID 133286740

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile (CID 94032540) is 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile is N#Cc1ccc(N[C@@H]2CCCN(c3ncccn3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
The InChIKey is NKBVGCGFORTFCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N6O2/c17-10-12-4-5-14(15(9-12)22(23)24)20-13-3-1-8-21(11-13)16-18-6-2-7-19-16/h2,4-7,9,13,20H,1,3,8,11H2/t13-/m1/s1.
What are the key properties of 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile?
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile has a molecular weight of 324.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 94032540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).