5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine

C12H21FN4S — CID 114126675

IUPAC5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCCCCCSC)n1
InChIInChI=1S/C12H21FN4S/c1-14-12-16-9-10(13)11(17-12)15-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyHIWFORSNHPQMRW-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.99
Rot. Bonds9

About 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine

5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine (PubChem CID 114126675) has the molecular formula C12H21FN4S and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine
PubChem CID114126675
Molecular FormulaC12H21FN4S
Molecular Weight272.39 g/mol
Exact Mass272.15
IUPAC Name5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCCCCCSC)n1
InChIInChI=1S/C12H21FN4S/c1-14-12-16-9-10(13)11(17-12)15-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyHIWFORSNHPQMRW-UHFFFAOYSA-N
XLogP2.99
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336792
5-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138236
5-fluoro-2-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
CID 80828658
5-chloro-3-fluoro-N-(5-methylsulfanylpentyl)pyridin-2-amine
CID 104925521
4-N-(2-cyclopropylethyl)-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80847388
4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80794050
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 80841199
5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
CID 80846653
4-N-hexyl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80835831
5-fluoro-6-methyl-N-(6-methylsulfanylhexyl)pyrimidin-4-amine
CID 113413399
4-N-decyl-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80854389
1-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 80779218

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine (CID 114126675) is 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine is CNc1ncc(F)c(NCCCCCCSC)n1.
What is the InChIKey of 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine?
The InChIKey is HIWFORSNHPQMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4S/c1-14-12-16-9-10(13)11(17-12)15-7-5-3-4-6-8-18-2/h9H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine?
5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine has a molecular weight of 272.39 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-methyl-4-N-(6-methylsulfanylhexyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114126675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).