4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine

C18H14ClN3O3S — CID 23479139

IUPAC4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O3S/c1-11-7-12(2)9-14(8-11)25-17-16(22(23)24)18(21-10-20-17)26-15-5-3-13(19)4-6-15/h3-10H,1-2H3
InChIKeyCYIPXUDEUIAOGT-UHFFFAOYSA-N
MW387.85 g/mol
LogP5.60
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine

4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine (PubChem CID 23479139) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
PubChem CID23479139
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
SMILESCc1cc(C)cc(Oc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H14ClN3O3S/c1-11-7-12(2)9-14(8-11)25-17-16(22(23)24)18(21-10-20-17)26-15-5-3-13(19)4-6-15/h3-10H,1-2H3
InChIKeyCYIPXUDEUIAOGT-UHFFFAOYSA-N
XLogP5.60
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.60
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'}

Analyze 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-chloro-3,5-dimethylphenoxy)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidine
CID 22534265
4-(4-chlorophenyl)sulfanyl-6-ethoxy-5-nitropyrimidine
CID 23488588
4-chloro-6-(3,5-dimethylphenoxy)-5-nitropyrimidine
CID 23477233
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
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
N-(2,4-dichlorophenyl)-6-(4-methylphenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 22534115
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
4-(2-methoxyphenoxy)-5-nitro-6-phenylsulfanylpyrimidine
CID 22534103
N-tert-butyl-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23478660

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine (CID 23479139) is 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine is Cc1cc(C)cc(Oc2ncnc(Sc3ccc(Cl)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
The InChIKey is CYIPXUDEUIAOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-11-7-12(2)9-14(8-11)25-17-16(22(23)24)18(21-10-20-17)26-15-5-3-13(19)4-6-15/h3-10H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine?
4-(4-chlorophenyl)sulfanyl-6-(3,5-dimethylphenoxy)-5-nitropyrimidine has a molecular weight of 387.85 g/mol, XLogP of 5.60, 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-(3,5-dimethylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 23479139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).