3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide

C23H24ClN5O4S — CID 18916814

IUPAC3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
SMILESCSc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1
InChIInChI=1S/C23H24ClN5O4S/c1-28(2)19(30)10-9-16-11-17(24)13-18(12-16)33-22-20(29(31)32)21(26-23(27-22)34-3)25-14-15-7-5-4-6-8-15/h4-8,11-13H,9-10,14H2,1-3H3,(H,25,26,27)
InChIKeyALHIZLYEYXHWOJ-UHFFFAOYSA-N
MW502.00 g/mol
LogP5.19
Rot. Bonds10

About 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide

3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide (PubChem CID 18916814) has the molecular formula C23H24ClN5O4S and a molecular weight of 502.00 g/mol. Its IUPAC name is 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
PubChem CID18916814
Molecular FormulaC23H24ClN5O4S
Molecular Weight502.00 g/mol
Exact Mass501.12
IUPAC Name3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
SMILESCSc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1
InChIInChI=1S/C23H24ClN5O4S/c1-28(2)19(30)10-9-16-11-17(24)13-18(12-16)33-22-20(29(31)32)21(26-23(27-22)34-3)25-14-15-7-5-4-6-8-15/h4-8,11-13H,9-10,14H2,1-3H3,(H,25,26,27)
InChIKeyALHIZLYEYXHWOJ-UHFFFAOYSA-N
XLogP5.19
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.19
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'}

Analyze 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide 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-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide (CID 18916814) is 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide is CSc1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide?
The InChIKey is ALHIZLYEYXHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4S/c1-28(2)19(30)10-9-16-11-17(24)13-18(12-16)33-22-20(29(31)32)21(26-23(27-22)34-3)25-14-15-7-5-4-6-8-15/h4-8,11-13H,9-10,14H2,1-3H3,(H,25,26,27).
What are the key properties of 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide?
3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide has a molecular weight of 502.00 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 18916814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).