4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile

C20H14N6O3 — CID 73332375

IUPAC4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ncc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H14N6O3/c1-12-7-15(10-22)8-13(2)18(12)29-20-23-11-17(26(27)28)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,11H,1-2H3,(H,23,24,25)
InChIKeyFLVFHATWDFWEHS-UHFFFAOYSA-N
MW386.37 g/mol
LogP4.28
Rot. Bonds5

About 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile

4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 73332375) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID73332375
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ncc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H14N6O3/c1-12-7-15(10-22)8-13(2)18(12)29-20-23-11-17(26(27)28)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,11H,1-2H3,(H,23,24,25)
InChIKeyFLVFHATWDFWEHS-UHFFFAOYSA-N
XLogP4.28
TPSA137.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.28
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 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile (CID 73332375) is 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ncc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is FLVFHATWDFWEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c1-12-7-15(10-22)8-13(2)18(12)29-20-23-11-17(26(27)28)19(25-20)24-16-5-3-14(9-21)4-6-16/h3-8,11H,1-2H3,(H,23,24,25).
What are the key properties of 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile?
4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 386.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanoanilino)-5-nitropyrimidin-2-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 73332375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).