2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine

C13H16FN5S — CID 61295849

IUPAC2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCNC(C)c1cc(F)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H16FN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19)
InChIKeyOSTZDVQFLOCCLK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.21
Rot. Bonds4

About 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine

2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 61295849) has the molecular formula C13H16FN5S and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID61295849
Molecular FormulaC13H16FN5S
Molecular Weight293.37 g/mol
Exact Mass293.11
IUPAC Name2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCNC(C)c1cc(F)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H16FN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19)
InChIKeyOSTZDVQFLOCCLK-UHFFFAOYSA-N
XLogP2.21
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 82969467
1-[2-(2,5-difluorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43519080
1-[2-(4-chlorophenyl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 43286131
1-(5-fluoro-2-propylsulfanylphenyl)-N-methylethanamine
CID 43286109
1-[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 60877704
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 55070494
N-ethyl-1-(5-fluoro-2-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 43286467
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 78765448
2-[[6-[1-(methylamino)ethyl]-3-pyridinyl]sulfanyl]pyrimidine-4,6-diamine
CID 83123422
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
(1R)-1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 78951688
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969297

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine (CID 61295849) is 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine is CNC(C)c1cc(F)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is OSTZDVQFLOCCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19).
What are the key properties of 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 293.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 61295849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).