4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine

C11H6Cl3N3O3S — CID 80542312

IUPAC4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H6Cl3N3O3S/c1-21-11-15-8(14)4-9(16-11)20-10-6(12)2-5(17(18)19)3-7(10)13/h2-4H,1H3
InChIKeyUYQFJSJXWIABQL-UHFFFAOYSA-N
MW366.61 g/mol
LogP4.86
Rot. Bonds4

About 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine

4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine (PubChem CID 80542312) has the molecular formula C11H6Cl3N3O3S and a molecular weight of 366.61 g/mol. Its IUPAC name is 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
PubChem CID80542312
Molecular FormulaC11H6Cl3N3O3S
Molecular Weight366.61 g/mol
Exact Mass364.92
IUPAC Name4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H6Cl3N3O3S/c1-21-11-15-8(14)4-9(16-11)20-10-6(12)2-5(17(18)19)3-7(10)13/h2-4H,1H3
InChIKeyUYQFJSJXWIABQL-UHFFFAOYSA-N
XLogP4.86
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
CID 113221050
6-(2,6-dichloro-4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80873263
2-chloro-6-(2,6-dichloro-4-nitrophenoxy)pyrazine
CID 62097953
6-(2-chloro-4-nitrophenoxy)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80878734
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522
2,3,5-trichloro-6-(2,6-dichloro-4-nitrophenoxy)pyridine
CID 102749646
2-chloro-4-(2,6-dichloro-4-nitrophenoxy)-5-methylpyridine
CID 83269017
4-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyrimidin-2-amine
CID 80740183
2-chloro-4-nitro-6-(1,3,5-trimethylpyrazol-4-yl)oxypyridine
CID 114070745
2-chloro-6-(4-chloro-3-methylphenoxy)-4-nitropyridine
CID 114070716
1-[6-(2,6-dichloro-4-nitrophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 80637993
5-chloro-2-(2,6-dichloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine (CID 80542312) is 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine?
The InChIKey is UYQFJSJXWIABQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3N3O3S/c1-21-11-15-8(14)4-9(16-11)20-10-6(12)2-5(17(18)19)3-7(10)13/h2-4H,1H3.
What are the key properties of 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine?
4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine has a molecular weight of 366.61 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 80542312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).