N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine

C10H15N3O3S — CID 50966846

IUPACN-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C10H15N3O3S/c1-16-10-6-9(11-7-12-10)13-8-2-4-17(14,15)5-3-8/h6-8H,2-5H2,1H3,(H,11,12,13)
InChIKeyBAUAEFJBRRONRZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.47
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine

N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine (PubChem CID 50966846) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine
PubChem CID50966846
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCS(=O)(=O)CC2)ncn1
InChIInChI=1S/C10H15N3O3S/c1-16-10-6-9(11-7-12-10)13-8-2-4-17(14,15)5-3-8/h6-8H,2-5H2,1H3,(H,11,12,13)
InChIKeyBAUAEFJBRRONRZ-UHFFFAOYSA-N
XLogP0.47
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine (CID 50966846) is N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine is COc1cc(NC2CCS(=O)(=O)CC2)ncn1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine?
The InChIKey is BAUAEFJBRRONRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-16-10-6-9(11-7-12-10)13-8-2-4-17(14,15)5-3-8/h6-8H,2-5H2,1H3,(H,11,12,13).
What are the key properties of N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine?
N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine has a molecular weight of 257.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 50966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).