3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile

C21H19N5O6S — CID 18916946

IUPAC3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1Oc1nc(S(C)(=O)=O)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O6S/c1-3-31-16-10-9-15(12-22)11-17(16)32-20-18(26(27)28)19(24-21(25-20)33(2,29)30)23-13-14-7-5-4-6-8-14/h4-11H,3,13H2,1-2H3,(H,23,24,25)
InChIKeyYSRRHQPTWSKTSB-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.46
Rot. Bonds9

About 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile

3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile (PubChem CID 18916946) has the molecular formula C21H19N5O6S and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile.

Molecular Properties

Compound Name3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
PubChem CID18916946
Molecular FormulaC21H19N5O6S
Molecular Weight469.48 g/mol
Exact Mass469.11
IUPAC Name3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)cc1Oc1nc(S(C)(=O)=O)nc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H19N5O6S/c1-3-31-16-10-9-15(12-22)11-17(16)32-20-18(26(27)28)19(24-21(25-20)33(2,29)30)23-13-14-7-5-4-6-8-14/h4-11H,3,13H2,1-2H3,(H,23,24,25)
InChIKeyYSRRHQPTWSKTSB-UHFFFAOYSA-N
XLogP3.46
TPSA157.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile?
The IUPAC name of 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile (CID 18916946) is 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile.
What is the SMILES notation for 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile?
The canonical SMILES for 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile is CCOc1ccc(C#N)cc1Oc1nc(S(C)(=O)=O)nc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile?
The InChIKey is YSRRHQPTWSKTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O6S/c1-3-31-16-10-9-15(12-22)11-17(16)32-20-18(26(27)28)19(24-21(25-20)33(2,29)30)23-13-14-7-5-4-6-8-14/h4-11H,3,13H2,1-2H3,(H,23,24,25).
What are the key properties of 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile?
3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile has a molecular weight of 469.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxy-4-ethoxybenzonitrile is sourced from PubChem (CID 18916946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).