4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

C8H12N4O2S — CID 78929877

IUPAC4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H12N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H3,9,10,11,12)
InChIKeyLFUKGOKKZMCTEH-UHFFFAOYSA-N
MW228.28 g/mol
LogP-0.34
Rot. Bonds2

About 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (PubChem CID 78929877) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
PubChem CID78929877
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
SMILESNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H12N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H3,9,10,11,12)
InChIKeyLFUKGOKKZMCTEH-UHFFFAOYSA-N
XLogP-0.34
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine (CID 78929877) is 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is Nc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
The InChIKey is LFUKGOKKZMCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h3,5-6H,1-2,4H2,(H3,9,10,11,12).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine has a molecular weight of 228.28 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 78929877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).