4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine

C13H22N4OS — CID 107452824

IUPAC4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine
SMILESCCOc1ncnc(N2CCSC(C)(C)CC2)c1N
InChIInChI=1S/C13H22N4OS/c1-4-18-12-10(14)11(15-9-16-12)17-6-5-13(2,3)19-8-7-17/h9H,4-8,14H2,1-3H3
InChIKeyYNAYDJNSZPGYQX-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.18
Rot. Bonds3

About 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine

4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine (PubChem CID 107452824) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine
PubChem CID107452824
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine
SMILESCCOc1ncnc(N2CCSC(C)(C)CC2)c1N
InChIInChI=1S/C13H22N4OS/c1-4-18-12-10(14)11(15-9-16-12)17-6-5-13(2,3)19-8-7-17/h9H,4-8,14H2,1-3H3
InChIKeyYNAYDJNSZPGYQX-UHFFFAOYSA-N
XLogP2.18
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine 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

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N,5-diethylpyrimidin-4-amine
CID 107460210
1-(5-amino-6-methoxypyrimidin-4-yl)-4-methylpiperidin-4-ol
CID 81097827
4-ethoxy-6-(3-methoxypiperidin-1-yl)pyrimidin-5-amine
CID 102955709
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-ethoxypyrimidin-5-amine
CID 82747186
ethyl 4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458181
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-methyl-3-propan-2-ylpyrazol-4-amine
CID 107452871
4-(5-bromopyrimidin-2-yl)-7,7-dimethyl-1,4-thiazepane
CID 107269428
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 107459593
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
CID 107458314
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
4-ethoxy-6-(2,3,5-trimethylpiperidin-1-yl)pyrimidin-5-amine
CID 114591978

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine (CID 107452824) is 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine is CCOc1ncnc(N2CCSC(C)(C)CC2)c1N.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine?
The InChIKey is YNAYDJNSZPGYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-4-18-12-10(14)11(15-9-16-12)17-6-5-13(2,3)19-8-7-17/h9H,4-8,14H2,1-3H3.
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine?
4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine has a molecular weight of 282.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepan-4-yl)-6-ethoxypyrimidin-5-amine is sourced from PubChem (CID 107452824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).