4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

C12H12ClFN4S — CID 80755526

IUPAC4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cccc(Cl)c2F)nc(SC)n1
InChIInChI=1S/C12H12ClFN4S/c1-15-9-6-10(18-12(17-9)19-2)16-8-5-3-4-7(13)11(8)14/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyYMEYJLQKYCJFHS-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.78
Rot. Bonds4

About 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80755526) has the molecular formula C12H12ClFN4S and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80755526
Molecular FormulaC12H12ClFN4S
Molecular Weight298.77 g/mol
Exact Mass298.05
IUPAC Name4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cccc(Cl)c2F)nc(SC)n1
InChIInChI=1S/C12H12ClFN4S/c1-15-9-6-10(18-12(17-9)19-2)16-8-5-3-4-7(13)11(8)14/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyYMEYJLQKYCJFHS-UHFFFAOYSA-N
XLogP3.78
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80544765
4-N-(4-bromo-2-chlorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771354
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
N-(2-bromo-3-chlorophenyl)-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 103481032
4-N-(2,6-dibromophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 107604420
4-N-(4-fluoro-2-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761583
4-N-(2,4-dimethylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761115
4-chloro-2-[[6-(methylamino)-2-methylsulfanylpyrimidin-4-yl]amino]benzonitrile
CID 80840258
4-N-(2-bromo-5-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 82759582
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80768997
4-N-(2-fluoro-5-methoxyphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80855114
6-chloro-N-(3-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766928

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80755526) is 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is CNc1cc(Nc2cccc(Cl)c2F)nc(SC)n1.
What is the InChIKey of 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is YMEYJLQKYCJFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4S/c1-15-9-6-10(18-12(17-9)19-2)16-8-5-3-4-7(13)11(8)14/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 298.77 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-fluorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80755526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).