2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone

C12H11FN4OS — CID 975860

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESNc1cc(N)nc(SCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-12-16-10(14)5-11(15)17-12/h1-5H,6H2,(H4,14,15,16,17)
InChIKeyUHWYZYFFJSRCJM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.76
Rot. Bonds4

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone (PubChem CID 975860) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
PubChem CID975860
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone
SMILESNc1cc(N)nc(SCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C12H11FN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-12-16-10(14)5-11(15)17-12/h1-5H,6H2,(H4,14,15,16,17)
InChIKeyUHWYZYFFJSRCJM-UHFFFAOYSA-N
XLogP1.76
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
2-Phenethylsulfanyl-pyrimidine-4,6-diamine
CID 864478
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
4-Amino-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidine-5-carbonitrile
CID 648683
2-Amino-4-(methylsulfanyl)-6-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidine-5-carbonitrile
CID 683719
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202
(E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2-fluorophenyl)prop-2-en-1-one
CID 5713206
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
2-[(3-Fluorophenyl)methylthio]pyrimidine-4,6-diamine
CID 845666
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 849788
N-[4-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]phenyl]propanamide
CID 859718
(E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)prop-2-en-1-one
CID 5713207

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone (CID 975860) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone is Nc1cc(N)nc(SCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
The InChIKey is UHWYZYFFJSRCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c13-8-3-1-7(2-4-8)9(18)6-19-12-16-10(14)5-11(15)17-12/h1-5H,6H2,(H4,14,15,16,17).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone has a molecular weight of 278.31 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 975860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).