3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide

C16H16Cl2N4O4S — CID 18917041

IUPAC3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1
InChIInChI=1S/C16H16Cl2N4O4S/c1-21(2)12(23)5-4-9-6-10(17)8-11(7-9)26-15-13(22(24)25)14(18)19-16(20-15)27-3/h6-8H,4-5H2,1-3H3
InChIKeySSWYYYZANBZCJY-UHFFFAOYSA-N
MW431.30 g/mol
LogP4.23
Rot. Bonds7

About 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide

3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide (PubChem CID 18917041) has the molecular formula C16H16Cl2N4O4S and a molecular weight of 431.30 g/mol. Its IUPAC name is 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide
PubChem CID18917041
Molecular FormulaC16H16Cl2N4O4S
Molecular Weight431.30 g/mol
Exact Mass430.03
IUPAC Name3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide
SMILESCSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1
InChIInChI=1S/C16H16Cl2N4O4S/c1-21(2)12(23)5-4-9-6-10(17)8-11(7-9)26-15-13(22(24)25)14(18)19-16(20-15)27-3/h6-8H,4-5H2,1-3H3
InChIKeySSWYYYZANBZCJY-UHFFFAOYSA-N
XLogP4.23
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
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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Related Compounds

3-[3-[6-(benzylamino)-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-5-chlorophenyl]-N,N-dimethylpropanamide
CID 18916814
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
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
ethyl 2-[[6-[3-(dimethylcarbamoyl)-5-methylphenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102717
3-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-4-phenylmethoxybenzonitrile
CID 22102986
4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine
CID 89446971
ethyl 2-[[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102529
ethyl 2-[[6-(4-cyano-3-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
CID 22102642
4-(6-amino-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxy-2-nitrobenzonitrile
CID 22102954
N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
CID 69163328
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide (CID 18917041) is 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide is CSc1nc(Cl)c([N+](=O)[O-])c(Oc2cc(Cl)cc(CCC(=O)N(C)C)c2)n1.
What is the InChIKey of 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide?
The InChIKey is SSWYYYZANBZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O4S/c1-21(2)12(23)5-4-9-6-10(17)8-11(7-9)26-15-13(22(24)25)14(18)19-16(20-15)27-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide?
3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide has a molecular weight of 431.30 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)oxyphenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 18917041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).