2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine

C13H16FN5S — CID 63813912

IUPAC2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESCCNCc1ccc(Sc2nc(N)cc(N)n2)c(F)c1
InChIInChI=1S/C13H16FN5S/c1-2-17-7-8-3-4-10(9(14)5-8)20-13-18-11(15)6-12(16)19-13/h3-6,17H,2,7H2,1H3,(H4,15,16,18,19)
InChIKeyNASRLWFTXMNXDQ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.04
Rot. Bonds5

About 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine

2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 63813912) has the molecular formula C13H16FN5S and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID63813912
Molecular FormulaC13H16FN5S
Molecular Weight293.37 g/mol
Exact Mass293.11
IUPAC Name2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
SMILESCCNCc1ccc(Sc2nc(N)cc(N)n2)c(F)c1
InChIInChI=1S/C13H16FN5S/c1-2-17-7-8-3-4-10(9(14)5-8)20-13-18-11(15)6-12(16)19-13/h3-6,17H,2,7H2,1H3,(H4,15,16,18,19)
InChIKeyNASRLWFTXMNXDQ-UHFFFAOYSA-N
XLogP2.04
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 55239462
N-[[4-(4-chlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805033
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[(3-fluoro-4-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63806325
N-[[4-(2,5-dichlorophenyl)sulfanyl-3-fluorophenyl]methyl]ethanamine
CID 63805067
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813747
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63805813
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159843
N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63805505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine (CID 63813912) is 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine is CCNCc1ccc(Sc2nc(N)cc(N)n2)c(F)c1.
What is the InChIKey of 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is NASRLWFTXMNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5S/c1-2-17-7-8-3-4-10(9(14)5-8)20-13-18-11(15)6-12(16)19-13/h3-6,17H,2,7H2,1H3,(H4,15,16,18,19).
What are the key properties of 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 293.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63813912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).