N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine

C9H13N3O3S — CID 50983657

IUPACN-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C9H13N3O3S/c1-15-9-4-8(10-6-11-9)12-7-2-3-16(13,14)5-7/h4,6-7H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyGENQIJRLFSBOST-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.08
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine (PubChem CID 50983657) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine
PubChem CID50983657
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine
SMILESCOc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C9H13N3O3S/c1-15-9-4-8(10-6-11-9)12-7-2-3-16(13,14)5-7/h4,6-7H,2-3,5H2,1H3,(H,10,11,12)
InChIKeyGENQIJRLFSBOST-UHFFFAOYSA-N
XLogP0.08
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine (CID 50983657) is N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine is COc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine?
The InChIKey is GENQIJRLFSBOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-15-9-4-8(10-6-11-9)12-7-2-3-16(13,14)5-7/h4,6-7H,2-3,5H2,1H3,(H,10,11,12).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine has a molecular weight of 243.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-methoxypyrimidin-4-amine is sourced from PubChem (CID 50983657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).