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

C12H20N4O2S — CID 80994011

IUPAC4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)c(C)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O2S/c1-4-10-14-11(13)8(2)12(15-10)16(3)9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyPAYCLQUWAWKTFW-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.55
Rot. Bonds3

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

4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine (PubChem CID 80994011) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
PubChem CID80994011
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
SMILESCCc1nc(N)c(C)c(N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H20N4O2S/c1-4-10-14-11(13)8(2)12(15-10)16(3)9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyPAYCLQUWAWKTFW-UHFFFAOYSA-N
XLogP0.55
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-6-ethyl-4-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103325260
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80789505
3-[(1,1-dioxothiolan-3-yl)-methylamino]-5,6-dimethylpyridazine-4-carbothioamide
CID 61098646
6-N-(1,1-dioxothiolan-3-yl)-6-N,8,9-trimethylpurine-2,6-diamine
CID 56730240
2-N-(1,1-dioxothiolan-3-yl)-6-methoxy-2-N-methylpyridine-2,3-diamine
CID 115320464
2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,3-diamine
CID 43648521
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 91843217
3-[(6-amino-2-ethyl-5-methylpyrimidin-4-yl)-cyclobutylamino]propan-1-ol
CID 102875553
6-chloro-2-ethyl-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrimidin-4-amine
CID 80970385
4-N-(1,1-dioxothiolan-3-yl)-4-N-methylthieno[2,3-d]pyrimidine-2,4-diamine
CID 103325263
4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80732854
N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80899134

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine (CID 80994011) is 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine is CCc1nc(N)c(C)c(N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine?
The InChIKey is PAYCLQUWAWKTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-4-10-14-11(13)8(2)12(15-10)16(3)9-5-6-19(17,18)7-9/h9H,4-7H2,1-3H3,(H2,13,14,15).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine?
4-N-(1,1-dioxothiolan-3-yl)-2-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine has a molecular weight of 284.39 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 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-4-N,5-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80994011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).