4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine

C12H20N4O2S — CID 80981415

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCCc1nc(NC)c(C)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O2S/c1-4-10-15-11(13-3)8(2)12(16-10)14-9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyKUYAREGWABSACB-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.99
Rot. Bonds4

About 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine

4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80981415) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80981415
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
SMILESCCc1nc(NC)c(C)c(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O2S/c1-4-10-15-11(13-3)8(2)12(16-10)14-9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyKUYAREGWABSACB-UHFFFAOYSA-N
XLogP0.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(1,1-dioxothian-4-yl)-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80986945
4-N-(4,4-dimethylcyclohexyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80984810
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
2-ethyl-6-N,5-dimethyl-4-N-(2-methylcyclohexyl)pyrimidine-4,6-diamine
CID 80981209
4-N-(1,1-dioxothian-4-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80994169
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80984875
4-N-(1,1-dioxothiolan-3-yl)-2-methyl-1H-imidazole-4,5-diamine
CID 82235461
4-N-(1,1-dioxothian-4-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 80790126
4-N-(1,1-dioxothian-4-yl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80934204
4-N-(2,2-dicyclopropylethyl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80992371
4-N-cycloheptyl-2-ethyl-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80985784
6-N,2-diethyl-5-methyl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 80994246

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine (CID 80981415) is 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine is CCc1nc(NC)c(C)c(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is KUYAREGWABSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-10-15-11(13-3)8(2)12(16-10)14-9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 284.38 g/mol, XLogP of 0.99, 4 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)-2-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80981415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).