4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

C23H22N8O4 — CID 22142502

IUPAC4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N8O4/c24-13-16-1-3-17(4-2-16)21-19(22(32)30-9-11-35-12-10-30)15-28-23(29-21)26-8-7-25-20-6-5-18(14-27-20)31(33)34/h1-6,14-15H,7-12H2,(H,25,27)(H,26,28,29)
InChIKeyZSDXAQIGUFTESG-UHFFFAOYSA-N
MW474.48 g/mol
LogP2.31
Rot. Bonds8

About 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 22142502) has the molecular formula C23H22N8O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID22142502
Molecular FormulaC23H22N8O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H22N8O4/c24-13-16-1-3-17(4-2-16)21-19(22(32)30-9-11-35-12-10-30)15-28-23(29-21)26-8-7-25-20-6-5-18(14-27-20)31(33)34/h1-6,14-15H,7-12H2,(H,25,27)(H,26,28,29)
InChIKeyZSDXAQIGUFTESG-UHFFFAOYSA-N
XLogP2.31
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (CID 22142502) is 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])cn3)ncc2C(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ZSDXAQIGUFTESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O4/c24-13-16-1-3-17(4-2-16)21-19(22(32)30-9-11-35-12-10-30)15-28-23(29-21)26-8-7-25-20-6-5-18(14-27-20)31(33)34/h1-6,14-15H,7-12H2,(H,25,27)(H,26,28,29).
What are the key properties of 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 474.48 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(morpholine-4-carbonyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).