6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine

C11H8Cl2FN3S — CID 80544765

IUPAC6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(Nc2cccc(Cl)c2F)n1
InChIInChI=1S/C11H8Cl2FN3S/c1-18-11-16-8(13)5-9(17-11)15-7-4-2-3-6(12)10(7)14/h2-5H,1H3,(H,15,16,17)
InChIKeyGUPASMJMCZZVEK-UHFFFAOYSA-N
MW304.18 g/mol
LogP4.39
Rot. Bonds3

About 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine

6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80544765) has the molecular formula C11H8Cl2FN3S and a molecular weight of 304.18 g/mol. Its IUPAC name is 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine
PubChem CID80544765
Molecular FormulaC11H8Cl2FN3S
Molecular Weight304.18 g/mol
Exact Mass302.98
IUPAC Name6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Cl)cc(Nc2cccc(Cl)c2F)n1
InChIInChI=1S/C11H8Cl2FN3S/c1-18-11-16-8(13)5-9(17-11)15-7-4-2-3-6(12)10(7)14/h2-5H,1H3,(H,15,16,17)
InChIKeyGUPASMJMCZZVEK-UHFFFAOYSA-N
XLogP4.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
CID 2730606
N4-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 2730123
4-N-(3-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 67304928
N4-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290502
N-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-6-piperazin-1-yl-pyrimidin-4-amine
CID 163290509
N4,N6-bis(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290541
N4-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 2766291
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
CID 164612269
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164612270
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
CID 164620131
N-(3-chlorophenyl)-4,6-dimethyl-2-pyrimidinamine hydrochloride
CID 2969483
(2-Chloro-phenyl)-(4,6-dimethyl-pyrimidin-2-yl)-amine
CID 16800373

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine (CID 80544765) is 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Cl)cc(Nc2cccc(Cl)c2F)n1.
What is the InChIKey of 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is GUPASMJMCZZVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2FN3S/c1-18-11-16-8(13)5-9(17-11)15-7-4-2-3-6(12)10(7)14/h2-5H,1H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine?
6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 304.18 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80544765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).