6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine

C11H11ClFN3O — CID 151713958

IUPAC6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine
SMILESCOc1cc(C2(Cl)C(F)=CC=CC2N)ncn1
InChIInChI=1S/C11H11ClFN3O/c1-17-10-5-9(15-6-16-10)11(12)7(13)3-2-4-8(11)14/h2-6,8H,14H2,1H3
InChIKeyRHDHZFDIVYFKDH-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.67
Rot. Bonds2

About 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine

6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 151713958) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine
PubChem CID151713958
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine
SMILESCOc1cc(C2(Cl)C(F)=CC=CC2N)ncn1
InChIInChI=1S/C11H11ClFN3O/c1-17-10-5-9(15-6-16-10)11(12)7(13)3-2-4-8(11)14/h2-6,8H,14H2,1H3
InChIKeyRHDHZFDIVYFKDH-UHFFFAOYSA-N
XLogP1.67
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine 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-(Fluoromethoxy)-6-propan-2-ylpyrimidine
CID 177852945
N-benzyl-1-(6-methoxypyrimidin-4-yl)propan-2-amine
CID 122155881
4,4,4-Trifluoro-1-(6-methoxypyrimidin-4-yl)butan-1-amine
CID 102950763
4,4,4-trifluoro-1-(6-methoxypyrimidin-4-yl)-N-methylbutan-1-amine
CID 102951207
1-(2-Chloro-3-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303367
1-(4-Chloro-2,5-difluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303388
1-(4-Fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303391
1-(3-Fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303421
1-(2,3-Difluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303432
2-(6-Methoxypyrimidin-4-yl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 104303434
1-(3-Chloro-2-fluorophenyl)-2-(6-methoxypyrimidin-4-yl)ethanamine
CID 104303440
2-(6-Methoxypyrimidin-4-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 104303445

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine (CID 151713958) is 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine is COc1cc(C2(Cl)C(F)=CC=CC2N)ncn1.
What is the InChIKey of 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine?
The InChIKey is RHDHZFDIVYFKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-17-10-5-9(15-6-16-10)11(12)7(13)3-2-4-8(11)14/h2-6,8H,14H2,1H3.
What are the key properties of 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine?
6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 255.68 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-6-(6-methoxypyrimidin-4-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 151713958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).