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'}

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Related Compounds

3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide
CID 18917041
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
CID 18916859
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
3-[6-(benzylamino)-2-(5-cyano-2-phenoxyphenoxy)-5-nitropyrimidin-4-yl]oxy-N,N-dimethylbenzamide
CID 18916797
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
[3-[4-(benzylamino)-6-(3-cyano-5-phenoxyphenoxy)-5-nitropyrimidin-2-yl]oxyphenyl]urea
CID 18916737
ethyl 3-[3-[6-(2-ethoxy-2-oxoethoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-(1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]propanoate
CID 22103005
tert-butyl 3-[6-(benzylamino)-2-(5-cyano-2-ethoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 18916975
2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid
CID 22102629

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).