6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile

C19H17N7O2 — CID 133328242

IUPAC6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCN(c3ncccn3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H17N7O2/c20-12-13-10-18(24-17-3-2-15(26(27)28)11-16(13)17)23-14-4-8-25(9-5-14)19-21-6-1-7-22-19/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,24)
InChIKeyPSAYOLUSZACYSG-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.89
Rot. Bonds4

About 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile

6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile (PubChem CID 133328242) has the molecular formula C19H17N7O2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
PubChem CID133328242
Molecular FormulaC19H17N7O2
Molecular Weight375.39 g/mol
Exact Mass375.14
IUPAC Name6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NC2CCN(c3ncccn3)CC2)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H17N7O2/c20-12-13-10-18(24-17-3-2-15(26(27)28)11-16(13)17)23-14-4-8-25(9-5-14)19-21-6-1-7-22-19/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,24)
InChIKeyPSAYOLUSZACYSG-UHFFFAOYSA-N
XLogP2.89
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
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-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile (CID 133328242) is 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile is N#Cc1cc(NC2CCN(c3ncccn3)CC2)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile?
The InChIKey is PSAYOLUSZACYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O2/c20-12-13-10-18(24-17-3-2-15(26(27)28)11-16(13)17)23-14-4-8-25(9-5-14)19-21-6-1-7-22-19/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,24).
What are the key properties of 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile?
6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile has a molecular weight of 375.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133328242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).