ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate

C8H11FN4O2S — CID 79356970

IUPACethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nc(N)cc(N)n1
InChIInChI=1S/C8H11FN4O2S/c1-2-15-7(14)6(9)16-8-12-4(10)3-5(11)13-8/h3,6H,2H2,1H3,(H4,10,11,12,13)
InChIKeyZPFASYVRJGYCIZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.59
Rot. Bonds4

About ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate

ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate (PubChem CID 79356970) has the molecular formula C8H11FN4O2S and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate
PubChem CID79356970
Molecular FormulaC8H11FN4O2S
Molecular Weight246.27 g/mol
Exact Mass246.06
IUPAC Nameethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate
SMILESCCOC(=O)C(F)Sc1nc(N)cc(N)n1
InChIInChI=1S/C8H11FN4O2S/c1-2-15-7(14)6(9)16-8-12-4(10)3-5(11)13-8/h3,6H,2H2,1H3,(H4,10,11,12,13)
InChIKeyZPFASYVRJGYCIZ-UHFFFAOYSA-N
XLogP0.59
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4,6-Diaminopyrimidin-2-ylsulfanyl)-propionic acid
CID 2772430
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-butyric acid
CID 3148944
2-(4,6-Diaminopyrimidin-2-yl)sulfanylacetamide
CID 459830
3-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-propionic acid
CID 549214
[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 647473
Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate
CID 470479
Ethyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
CID 10563392
Ethyl [(4-aminopyrimidin-2-yl)sulfanyl]acetate
CID 69453465
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
Ethyl 2-(4,6-dichloropyrimidin-2-yl)sulfanylacetate
CID 4133103
3-(4,6-Diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
CID 4294710
2-[(Methoxymethyl)sulfanyl]pyrimidine-4,6-diamine
CID 60743638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate (CID 79356970) is ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate is CCOC(=O)C(F)Sc1nc(N)cc(N)n1.
What is the InChIKey of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate?
The InChIKey is ZPFASYVRJGYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN4O2S/c1-2-15-7(14)6(9)16-8-12-4(10)3-5(11)13-8/h3,6H,2H2,1H3,(H4,10,11,12,13).
What are the key properties of ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate?
ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate has a molecular weight of 246.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate is sourced from PubChem (CID 79356970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).