4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine

C12H10ClN3O4S — CID 112724522

IUPAC4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
SMILESCOc1ccc(Oc2cc(Cl)nc(SC)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c1-19-7-3-4-9(8(5-7)16(17)18)20-11-6-10(13)14-12(15-11)21-2/h3-6H,1-2H3
InChIKeyMNUQPAABBRSUBC-UHFFFAOYSA-N
MW327.75 g/mol
LogP3.56
Rot. Bonds5

About 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine

4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine (PubChem CID 112724522) has the molecular formula C12H10ClN3O4S and a molecular weight of 327.75 g/mol. Its IUPAC name is 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
PubChem CID112724522
Molecular FormulaC12H10ClN3O4S
Molecular Weight327.75 g/mol
Exact Mass327.01
IUPAC Name4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
SMILESCOc1ccc(Oc2cc(Cl)nc(SC)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10ClN3O4S/c1-19-7-3-4-9(8(5-7)16(17)18)20-11-6-10(13)14-12(15-11)21-2/h3-6H,1-2H3
InChIKeyMNUQPAABBRSUBC-UHFFFAOYSA-N
XLogP3.56
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 53.56
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'}

Analyze 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine 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-chloro-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 83152267
6-(4-bromo-2-nitrophenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80877132
4-chloro-2-methylsulfanyl-6-(3-nitrophenoxy)pyrimidine
CID 113221050
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
[6-(4-methoxy-2-nitrophenoxy)-2-methylpyrimidin-4-yl]hydrazine
CID 80911771
3-chloro-4-(4-methoxy-2-nitrophenoxy)-1,2,5-thiadiazole
CID 60726071
4-chloro-6-(2,6-dichloro-4-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 80542312
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine (CID 112724522) is 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine is COc1ccc(Oc2cc(Cl)nc(SC)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine?
The InChIKey is MNUQPAABBRSUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4S/c1-19-7-3-4-9(8(5-7)16(17)18)20-11-6-10(13)14-12(15-11)21-2/h3-6H,1-2H3.
What are the key properties of 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine?
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine has a molecular weight of 327.75 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine is sourced from PubChem (CID 112724522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).