4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile

C17H9Cl2N5O3 — CID 73332822

IUPAC4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H9Cl2N5O3/c18-12-2-1-3-13(19)15(12)27-17-21-9-14(24(25)26)16(23-17)22-11-6-4-10(8-20)5-7-11/h1-7,9H,(H,21,22,23)
InChIKeyNSGUVGBYEVSNJP-UHFFFAOYSA-N
MW402.20 g/mol
LogP5.10
Rot. Bonds5

About 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile

4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile (PubChem CID 73332822) has the molecular formula C17H9Cl2N5O3 and a molecular weight of 402.20 g/mol. Its IUPAC name is 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile
PubChem CID73332822
Molecular FormulaC17H9Cl2N5O3
Molecular Weight402.20 g/mol
Exact Mass401.01
IUPAC Name4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)ncc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H9Cl2N5O3/c18-12-2-1-3-13(19)15(12)27-17-21-9-14(24(25)26)16(23-17)22-11-6-4-10(8-20)5-7-11/h1-7,9H,(H,21,22,23)
InChIKeyNSGUVGBYEVSNJP-UHFFFAOYSA-N
XLogP5.10
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile (CID 73332822) is 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)ncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile?
The InChIKey is NSGUVGBYEVSNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2N5O3/c18-12-2-1-3-13(19)15(12)27-17-21-9-14(24(25)26)16(23-17)22-11-6-4-10(8-20)5-7-11/h1-7,9H,(H,21,22,23).
What are the key properties of 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile?
4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile has a molecular weight of 402.20 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dichlorophenoxy)-5-nitropyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 73332822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).