2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one

C13H14FN5O5S — CID 170406802

IUPAC2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(Nc2cc(O)c(N3CC(O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C13H14FN5O5S/c1-6-4-15-13(17-12(6)22)16-7-2-8(14)11(9(20)3-7)19-5-10(21)18-25(19,23)24/h2-4,10,18,20-21H,5H2,1H3,(H2,15,16,17,22)
InChIKeyPHZCOIQUYWLNCY-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.36
Rot. Bonds3

About 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one

2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one (PubChem CID 170406802) has the molecular formula C13H14FN5O5S and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one
PubChem CID170406802
Molecular FormulaC13H14FN5O5S
Molecular Weight371.35 g/mol
Exact Mass371.07
IUPAC Name2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one
SMILESCc1cnc(Nc2cc(O)c(N3CC(O)NS3(=O)=O)c(F)c2)[nH]c1=O
InChIInChI=1S/C13H14FN5O5S/c1-6-4-15-13(17-12(6)22)16-7-2-8(14)11(9(20)3-7)19-5-10(21)18-25(19,23)24/h2-4,10,18,20-21H,5H2,1H3,(H2,15,16,17,22)
InChIKeyPHZCOIQUYWLNCY-UHFFFAOYSA-N
XLogP-0.36
TPSA147.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one (CID 170406802) is 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one is Cc1cnc(Nc2cc(O)c(N3CC(O)NS3(=O)=O)c(F)c2)[nH]c1=O.
What is the InChIKey of 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is PHZCOIQUYWLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O5S/c1-6-4-15-13(17-12(6)22)16-7-2-8(14)11(9(20)3-7)19-5-10(21)18-25(19,23)24/h2-4,10,18,20-21H,5H2,1H3,(H2,15,16,17,22).
What are the key properties of 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one?
2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 371.35 g/mol, XLogP of -0.36, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-hydroxy-4-(4-hydroxy-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)anilino]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 170406802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).