3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid

C8H9F3N4O2S — CID 55179564

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESNc1cc(N)nc(SC(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)3(1-6(16)17)18-7-14-4(12)2-5(13)15-7/h2-3H,1H2,(H,16,17)(H4,12,13,14,15)
InChIKeyBTLASLFJKDZJOX-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.14
Rot. Bonds4

About 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid

3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid (PubChem CID 55179564) has the molecular formula C8H9F3N4O2S and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid
PubChem CID55179564
Molecular FormulaC8H9F3N4O2S
Molecular Weight282.25 g/mol
Exact Mass282.04
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid
SMILESNc1cc(N)nc(SC(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N4O2S/c9-8(10,11)3(1-6(16)17)18-7-14-4(12)2-5(13)15-7/h2-3H,1H2,(H,16,17)(H4,12,13,14,15)
InChIKeyBTLASLFJKDZJOX-UHFFFAOYSA-N
XLogP1.14
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.14
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
3-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-propionic acid
CID 549214
2-((4,6-Diaminopyrimidin-2-yl)thio)acetic acid
CID 241013
4-[4-(2-[2,2,2-Trifluoroethyl]guanidino)pyrimid-2-ylthio]butyric acid
CID 20202859
2-(3,3,3-Trifluoropropylsulfanyl)pyrimidine-4,6-diamine
CID 60425578
hydrazine;4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
CID 70472448
4-[4-(2,2,2-Trifluoroethylcarbamothioylamino)pyrimidin-2-yl]sulfanylbutanoic acid
CID 88725302
3-(4,6-Diaminopyrimidin-1-ium-2-yl)sulfanylpropanoate
CID 4294710
2-[3-(2,2,2-Trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine
CID 61340972
3-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1,1,1-trifluoropropan-2-ol
CID 63900851
Ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-2-fluoroacetate
CID 79356970

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid (CID 55179564) is 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid is Nc1cc(N)nc(SC(CC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
The InChIKey is BTLASLFJKDZJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2S/c9-8(10,11)3(1-6(16)17)18-7-14-4(12)2-5(13)15-7/h2-3H,1H2,(H,16,17)(H4,12,13,14,15).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid?
3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55179564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).