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

C12H17F3N4S — CID 107460198

IUPAC6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)CCN(c2cc(N)nc(C(F)(F)F)n2)CCS1
InChIInChI=1S/C12H17F3N4S/c1-11(2)3-4-19(5-6-20-11)9-7-8(16)17-10(18-9)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyGNFLVQWRFOLGFT-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.80
Rot. Bonds1

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

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 107460198) has the molecular formula C12H17F3N4S and a molecular weight of 306.36 g/mol. Its IUPAC name is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID107460198
Molecular FormulaC12H17F3N4S
Molecular Weight306.36 g/mol
Exact Mass306.11
IUPAC Name6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCC1(C)CCN(c2cc(N)nc(C(F)(F)F)n2)CCS1
InChIInChI=1S/C12H17F3N4S/c1-11(2)3-4-19(5-6-20-11)9-7-8(16)17-10(18-9)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyGNFLVQWRFOLGFT-UHFFFAOYSA-N
XLogP2.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240
6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106770242
6-(3,4-dimethylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773226
1-[1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethanol
CID 106839876
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107459606
2-tert-butyl-6-(4,4-dimethylazepan-1-yl)pyrimidin-4-amine
CID 80958618
6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106771344
1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 106769928
6-(3,3-dimethylmorpholin-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106771089
2-(trifluoromethyl)-6-(2,2,6-trimethylmorpholin-4-yl)pyrimidin-4-amine
CID 106771626
1-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 106771825

Frequently Asked Questions

What is the IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 107460198) is 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine is CC1(C)CCN(c2cc(N)nc(C(F)(F)F)n2)CCS1.
What is the InChIKey of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is GNFLVQWRFOLGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4S/c1-11(2)3-4-19(5-6-20-11)9-7-8(16)17-10(18-9)12(13,14)15/h7H,3-6H2,1-2H3,(H2,16,17,18).
What are the key properties of 6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 306.36 g/mol, XLogP of 2.80, 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-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 107460198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).