6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine

C15H26N4S — CID 107460213

IUPAC6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine
SMILESCCNc1nc(C)nc(N2CCSC(C)(C)CC2)c1C
InChIInChI=1S/C15H26N4S/c1-6-16-13-11(2)14(18-12(3)17-13)19-8-7-15(4,5)20-10-9-19/h6-10H2,1-5H3,(H,16,17,18)
InChIKeySZEZTEPEPHLMGM-UHFFFAOYSA-N
MW294.47 g/mol
LogP3.25
Rot. Bonds3

About 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine (PubChem CID 107460213) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine
PubChem CID107460213
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine
SMILESCCNc1nc(C)nc(N2CCSC(C)(C)CC2)c1C
InChIInChI=1S/C15H26N4S/c1-6-16-13-11(2)14(18-12(3)17-13)19-8-7-15(4,5)20-10-9-19/h6-10H2,1-5H3,(H,16,17,18)
InChIKeySZEZTEPEPHLMGM-UHFFFAOYSA-N
XLogP3.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine (CID 107460213) is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine is CCNc1nc(C)nc(N2CCSC(C)(C)CC2)c1C.
What is the InChIKey of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine?
The InChIKey is SZEZTEPEPHLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-6-16-13-11(2)14(18-12(3)17-13)19-8-7-15(4,5)20-10-9-19/h6-10H2,1-5H3,(H,16,17,18).
What are the key properties of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine?
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine has a molecular weight of 294.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 107460213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).