5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C12H11FN6O4S — CID 170405995

IUPAC5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1ccnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C12H11FN6O4S/c13-7-3-6(16-12-15-2-1-9(14)17-12)4-8(20)11(7)19-5-10(21)18-24(19,22)23/h1-4,20H,5H2,(H,18,21)(H3,14,15,16,17)
InChIKeyHNANNNAFLPDAOV-UHFFFAOYSA-N
MW354.32 g/mol
LogP-0.17
Rot. Bonds3

About 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 170405995) has the molecular formula C12H11FN6O4S and a molecular weight of 354.32 g/mol. Its IUPAC name is 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID170405995
Molecular FormulaC12H11FN6O4S
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESNc1ccnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1
InChIInChI=1S/C12H11FN6O4S/c13-7-3-6(16-12-15-2-1-9(14)17-12)4-8(20)11(7)19-5-10(21)18-24(19,22)23/h1-4,20H,5H2,(H,18,21)(H3,14,15,16,17)
InChIKeyHNANNNAFLPDAOV-UHFFFAOYSA-N
XLogP-0.17
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 170405995) is 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Nc1ccnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)n1.
What is the InChIKey of 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is HNANNNAFLPDAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O4S/c13-7-3-6(16-12-15-2-1-9(14)17-12)4-8(20)11(7)19-5-10(21)18-24(19,22)23/h1-4,20H,5H2,(H,18,21)(H3,14,15,16,17).
What are the key properties of 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 354.32 g/mol, XLogP of -0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 170405995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).