4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

C21H17N9O3 — CID 22142456

IUPAC4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1noc(-c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(C#N)cc2)n1
InChIInChI=1S/C21H17N9O3/c1-13-27-20(33-29-13)17-12-26-21(28-19(17)15-4-2-14(10-22)3-5-15)24-9-8-23-18-7-6-16(11-25-18)30(31)32/h2-7,11-12H,8-9H2,1H3,(H,23,25)(H,24,26,28)
InChIKeyKNNBOVQAWVQXJM-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.20
Rot. Bonds8

About 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile

4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 22142456) has the molecular formula C21H17N9O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
PubChem CID22142456
Molecular FormulaC21H17N9O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile
SMILESCc1noc(-c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(C#N)cc2)n1
InChIInChI=1S/C21H17N9O3/c1-13-27-20(33-29-13)17-12-26-21(28-19(17)15-4-2-14(10-22)3-5-15)24-9-8-23-18-7-6-16(11-25-18)30(31)32/h2-7,11-12H,8-9H2,1H3,(H,23,25)(H,24,26,28)
InChIKeyKNNBOVQAWVQXJM-UHFFFAOYSA-N
XLogP3.20
TPSA168.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile (CID 22142456) is 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is Cc1noc(-c2cnc(NCCNc3ccc([N+](=O)[O-])cn3)nc2-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is KNNBOVQAWVQXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O3/c1-13-27-20(33-29-13)17-12-26-21(28-19(17)15-4-2-14(10-22)3-5-15)24-9-8-23-18-7-6-16(11-25-18)30(31)32/h2-7,11-12H,8-9H2,1H3,(H,23,25)(H,24,26,28).
What are the key properties of 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile?
4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 443.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 22142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).