2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

C14H23FN4S — CID 72845303

IUPAC2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCSC2CCCCC2)ncc1F
InChIInChI=1S/C14H23FN4S/c1-19(2)13-12(15)10-17-14(18-13)16-8-9-20-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyJWULXTVCSRPZQY-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.16
Rot. Bonds6

About 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 72845303) has the molecular formula C14H23FN4S and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID72845303
Molecular FormulaC14H23FN4S
Molecular Weight298.43 g/mol
Exact Mass298.16
IUPAC Name2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCSC2CCCCC2)ncc1F
InChIInChI=1S/C14H23FN4S/c1-19(2)13-12(15)10-17-14(18-13)16-8-9-20-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyJWULXTVCSRPZQY-UHFFFAOYSA-N
XLogP3.16
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 72845303) is 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nc(NCCSC2CCCCC2)ncc1F.
What is the InChIKey of 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is JWULXTVCSRPZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4S/c1-19(2)13-12(15)10-17-14(18-13)16-8-9-20-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 298.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-cyclohexylsulfanylethyl)-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72845303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).