4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine

C12H10ClN3O2S — CID 80936390

IUPAC4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
SMILESCCc1nc(Cl)cc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10ClN3O2S/c1-2-11-14-10(13)7-12(15-11)19-9-5-3-8(4-6-9)16(17)18/h3-7H,2H2,1H3
InChIKeyVFDFTAFGOFYFRH-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.75
Rot. Bonds4

About 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine

4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine (PubChem CID 80936390) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
PubChem CID80936390
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine
SMILESCCc1nc(Cl)cc(Sc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10ClN3O2S/c1-2-11-14-10(13)7-12(15-11)19-9-5-3-8(4-6-9)16(17)18/h3-7H,2H2,1H3
InChIKeyVFDFTAFGOFYFRH-UHFFFAOYSA-N
XLogP3.75
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-6-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)pyrimidine
CID 106768660
4-chloro-2-ethyl-6-pyrimidin-4-ylsulfanylpyrimidine
CID 80936034
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-chloro-4-(4-nitrophenyl)sulfanyl-6-(trifluoromethyl)pyrimidine
CID 114563010
1-ethyl-2-iodo-4-(4-nitrophenyl)sulfanylbenzene
CID 91879907
4-chloro-6-(3,4-dichlorophenyl)sulfanyl-2-propylpyrimidine
CID 80945057
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
4-chloro-2-ethyl-6-(2-methylfuran-3-yl)sulfanylpyrimidine
CID 107780879
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine (CID 80936390) is 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine is CCc1nc(Cl)cc(Sc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine?
The InChIKey is VFDFTAFGOFYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-2-11-14-10(13)7-12(15-11)19-9-5-3-8(4-6-9)16(17)18/h3-7H,2H2,1H3.
What are the key properties of 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine?
4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine has a molecular weight of 295.75 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-(4-nitrophenyl)sulfanylpyrimidine is sourced from PubChem (CID 80936390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).