6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine

C12H20N4S — CID 107460206

IUPAC6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N)cc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C12H20N4S/c1-9-14-10(13)8-11(15-9)16-5-4-12(2,3)17-7-6-16/h8H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyOXBWPPBAKGHOMK-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.09
Rot. Bonds1

About 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine (PubChem CID 107460206) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
PubChem CID107460206
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N)cc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C12H20N4S/c1-9-14-10(13)8-11(15-9)16-5-4-12(2,3)17-7-6-16/h8H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyOXBWPPBAKGHOMK-UHFFFAOYSA-N
XLogP2.09
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107460198
6-(3,3-dimethylpyrrolidin-1-yl)-2-methylpyrimidin-4-amine
CID 80855443
2-methyl-6-(10-methyl-3,10-diazaspiro[5.6]dodecan-3-yl)pyrimidin-4-amine
CID 72853467
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107459606
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methylaniline
CID 107453067
6-(2,2-dimethylmorpholin-4-yl)-2-methylpyrimidin-4-amine
CID 80792036
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458292
3,5-dichloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)aniline
CID 107453113
6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridine-2-carboximidamide
CID 107455450
2-methyl-6-(3-methylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80798590
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
CID 107460416

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine (CID 107460206) is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine is Cc1nc(N)cc(N2CCSC(C)(C)CC2)n1.
What is the InChIKey of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine?
The InChIKey is OXBWPPBAKGHOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-9-14-10(13)8-11(15-9)16-5-4-12(2,3)17-7-6-16/h8H,4-7H2,1-3H3,(H2,13,14,15).
What are the key properties of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine?
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine has a molecular weight of 252.39 g/mol, XLogP of 2.09, 1 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)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 107460206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).