4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine

C8H10N4O2S — CID 114561870

IUPAC4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine
SMILESNc1cc(NC2C=CS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H10N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h1-3,5-6H,4H2,(H3,9,10,11,12)
InChIKeyHVCDLDXENUMGHK-UHFFFAOYSA-N
MW226.26 g/mol
LogP-0.22
Rot. Bonds2

About 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine

4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine (PubChem CID 114561870) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine
PubChem CID114561870
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine
SMILESNc1cc(NC2C=CS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H10N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h1-3,5-6H,4H2,(H3,9,10,11,12)
InChIKeyHVCDLDXENUMGHK-UHFFFAOYSA-N
XLogP-0.22
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 5-0.22
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-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine (CID 114561870) is 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine is Nc1cc(NC2C=CS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine?
The InChIKey is HVCDLDXENUMGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c9-7-3-8(11-5-10-7)12-6-1-2-15(13,14)4-6/h1-3,5-6H,4H2,(H3,9,10,11,12).
What are the key properties of 4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine?
4-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine has a molecular weight of 226.26 g/mol, XLogP of -0.22, 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-dioxo-2,3-dihydrothiophen-3-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 114561870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).