4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine

C12H10ClN3O3S — CID 23488588

IUPAC4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
SMILESCCOc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3S/c1-2-19-11-10(16(17)18)12(15-7-14-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyOSURMWAGWSKTOT-UHFFFAOYSA-N
MW311.75 g/mol
LogP3.59
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine

4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine (PubChem CID 23488588) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
PubChem CID23488588
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
SMILESCCOc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3S/c1-2-19-11-10(16(17)18)12(15-7-14-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyOSURMWAGWSKTOT-UHFFFAOYSA-N
XLogP3.59
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 53.59
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-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23479139
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660
4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
CID 22534265
6-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)-5-nitropyrimidin-4-amine
CID 23488538
N-(4-chlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22532952
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]azepane
CID 23488461
8-(6-ethoxy-5-nitropyrimidin-4-yl)sulfanylquinoline
CID 22537288
6-(4-chlorophenyl)sulfanyl-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23488638
4-chloro-6-(4-fluorophenyl)sulfanyl-5-nitropyrimidine
CID 62100722
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
CID 22534103
ethyl 3-[[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488606
6-(4-chlorophenyl)sulfanyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 23488645

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine (CID 23488588) is 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine is CCOc1ncnc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine?
The InChIKey is OSURMWAGWSKTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-2-19-11-10(16(17)18)12(15-7-14-11)20-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine?
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine has a molecular weight of 311.75 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine is sourced from PubChem (CID 23488588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).