4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane

C12H15ClF3N3S — CID 107457709

IUPAC4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CCS1
InChIInChI=1S/C12H15ClF3N3S/c1-11(2)3-4-19(5-6-20-11)9-7-8(13)17-10(18-9)12(14,15)16/h7H,3-6H2,1-2H3
InChIKeyURJSZYVYCATDQT-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.87
Rot. Bonds1

About 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane

4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane (PubChem CID 107457709) has the molecular formula C12H15ClF3N3S and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane.

Molecular Properties

Compound Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane
PubChem CID107457709
Molecular FormulaC12H15ClF3N3S
Molecular Weight325.79 g/mol
Exact Mass325.06
IUPAC Name4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane
SMILESCC1(C)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CCS1
InChIInChI=1S/C12H15ClF3N3S/c1-11(2)3-4-19(5-6-20-11)9-7-8(13)17-10(18-9)12(14,15)16/h7H,3-6H2,1-2H3
InChIKeyURJSZYVYCATDQT-UHFFFAOYSA-N
XLogP3.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane?
The IUPAC name of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane (CID 107457709) is 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane.
What is the SMILES notation for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane?
The canonical SMILES for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane is CC1(C)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CCS1.
What is the InChIKey of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane?
The InChIKey is URJSZYVYCATDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3S/c1-11(2)3-4-19(5-6-20-11)9-7-8(13)17-10(18-9)12(14,15)16/h7H,3-6H2,1-2H3.
What are the key properties of 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane?
4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane has a molecular weight of 325.79 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-7,7-dimethyl-1,4-thiazepane is sourced from PubChem (CID 107457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).