2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C10H15N3O3S — CID 136900828

IUPAC2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCNC(C)c1nc2c(c(=O)[nH]1)CS(=O)(=O)CC2
InChIInChI=1S/C10H15N3O3S/c1-6(11-2)9-12-8-3-4-17(15,16)5-7(8)10(14)13-9/h6,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyGAFYZEORVNHDHP-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.48
Rot. Bonds2

About 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 136900828) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID136900828
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCNC(C)c1nc2c(c(=O)[nH]1)CS(=O)(=O)CC2
InChIInChI=1S/C10H15N3O3S/c1-6(11-2)9-12-8-3-4-17(15,16)5-7(8)10(14)13-9/h6,11H,3-5H2,1-2H3,(H,12,13,14)
InChIKeyGAFYZEORVNHDHP-UHFFFAOYSA-N
XLogP-0.48
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 136900828) is 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is CNC(C)c1nc2c(c(=O)[nH]1)CS(=O)(=O)CC2.
What is the InChIKey of 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is GAFYZEORVNHDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(11-2)9-12-8-3-4-17(15,16)5-7(8)10(14)13-9/h6,11H,3-5H2,1-2H3,(H,12,13,14).
What are the key properties of 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 257.31 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-6,6-dioxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136900828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).