2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid

C6H7FN4O2S — CID 79357534

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid
SMILESNc1cc(N)nc(SC(F)C(=O)O)n1
InChIInChI=1S/C6H7FN4O2S/c7-4(5(12)13)14-6-10-2(8)1-3(9)11-6/h1,4H,(H,12,13)(H4,8,9,10,11)
InChIKeyDJDYURGMUHYHOI-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.11
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid (PubChem CID 79357534) has the molecular formula C6H7FN4O2S and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid
PubChem CID79357534
Molecular FormulaC6H7FN4O2S
Molecular Weight218.21 g/mol
Exact Mass218.03
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid
SMILESNc1cc(N)nc(SC(F)C(=O)O)n1
InChIInChI=1S/C6H7FN4O2S/c7-4(5(12)13)14-6-10-2(8)1-3(9)11-6/h1,4H,(H,12,13)(H4,8,9,10,11)
InChIKeyDJDYURGMUHYHOI-UHFFFAOYSA-N
XLogP0.11
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-Amino-6-chloro-2-pyrimidinyl)thio]acetic acid
CID 470478
3-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-propionic acid
CID 549214
2-[(4,6-Diamino-2-pyrimidinyl)sulfanyl]acetamide
CID 459830
2-(4,6-Diaminopyrimidin-2-ylthio)ethanenitrile
CID 3167959
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
2-(3,3,3-Trifluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 60425578
3-(4,6-Diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
CID 4294710
[(4-Aminopyrimidin-2-YL)sulfanyl]acetic acid
CID 13055358
3-(4,6-Diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid
CID 55179564
2-(2,2-Difluoroethylsulfanyl)pyrimidine-4,6-diamine
CID 60565326

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid (CID 79357534) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid is Nc1cc(N)nc(SC(F)C(=O)O)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid?
The InChIKey is DJDYURGMUHYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FN4O2S/c7-4(5(12)13)14-6-10-2(8)1-3(9)11-6/h1,4H,(H,12,13)(H4,8,9,10,11).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid has a molecular weight of 218.21 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetic acid is sourced from PubChem (CID 79357534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).