4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine

C14H17FN4S — CID 80852616

IUPAC4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCCc2ccc(F)cc2C)n1
InChIInChI=1S/C14H17FN4S/c1-9-7-11(15)4-3-10(9)5-6-17-13-8-12(16)18-14(19-13)20-2/h3-4,7-8H,5-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyQDNZJIOYLYXLCE-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.88
Rot. Bonds5

About 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80852616) has the molecular formula C14H17FN4S and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80852616
Molecular FormulaC14H17FN4S
Molecular Weight292.38 g/mol
Exact Mass292.12
IUPAC Name4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCSc1nc(N)cc(NCCc2ccc(F)cc2C)n1
InChIInChI=1S/C14H17FN4S/c1-9-7-11(15)4-3-10(9)5-6-17-13-8-12(16)18-14(19-13)20-2/h3-4,7-8H,5-6H2,1-2H3,(H3,16,17,18,19)
InChIKeyQDNZJIOYLYXLCE-UHFFFAOYSA-N
XLogP2.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine (CID 80852616) is 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine is CSc1nc(N)cc(NCCc2ccc(F)cc2C)n1.
What is the InChIKey of 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is QDNZJIOYLYXLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4S/c1-9-7-11(15)4-3-10(9)5-6-17-13-8-12(16)18-14(19-13)20-2/h3-4,7-8H,5-6H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 292.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80852616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).