4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine

C13H22N4O2S — CID 80789952

IUPAC4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC2CCS(=O)(=O)CC2)c1CC
InChIInChI=1S/C13H22N4O2S/c1-3-11-12(14-4-2)15-9-16-13(11)17-10-5-7-20(18,19)8-6-10/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyYQZCQTFUCPBJEA-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.46
Rot. Bonds5

About 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine

4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine (PubChem CID 80789952) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
PubChem CID80789952
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine
SMILESCCNc1ncnc(NC2CCS(=O)(=O)CC2)c1CC
InChIInChI=1S/C13H22N4O2S/c1-3-11-12(14-4-2)15-9-16-13(11)17-10-5-7-20(18,19)8-6-10/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyYQZCQTFUCPBJEA-UHFFFAOYSA-N
XLogP1.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80790126
N-(1,1-dioxothian-4-yl)-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80898843
4-N-cyclopentyl-6-N,5-diethylpyrimidine-4,6-diamine
CID 80770074
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
6-N,5-diethyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065273
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80986945
N-cyclopropyl-5-ethyl-6-hydrazinylpyrimidin-4-amine
CID 80932555
6-N,5-diethyl-4-N-(2-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80777757
2-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 80826428
6-N,5-diethyl-4-N-(2,2,3,3-tetramethylcyclopropyl)pyrimidine-4,6-diamine
CID 80848453
6-chloro-N-cyclopropyl-5-ethylpyrimidin-4-amine
CID 63734410
3-[[5-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]-1-methylpyrrolidin-2-one
CID 106258631

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine (CID 80789952) is 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine is CCNc1ncnc(NC2CCS(=O)(=O)CC2)c1CC.
What is the InChIKey of 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine?
The InChIKey is YQZCQTFUCPBJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-11-12(14-4-2)15-9-16-13(11)17-10-5-7-20(18,19)8-6-10/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothian-4-yl)-6-N,5-diethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80789952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).