6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

C12H11ClF3N3S — CID 106767327

IUPAC6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCN(Cc1cccs1)c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3S/c1-2-19(7-8-4-3-5-20-8)10-6-9(13)17-11(18-10)12(14,15)16/h3-6H,2,7H2,1H3
InChIKeyASAQNGNKBOAYDM-UHFFFAOYSA-N
MW321.76 g/mol
LogP4.24
Rot. Bonds4

About 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106767327) has the molecular formula C12H11ClF3N3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106767327
Molecular FormulaC12H11ClF3N3S
Molecular Weight321.76 g/mol
Exact Mass321.03
IUPAC Name6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCN(Cc1cccs1)c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3S/c1-2-19(7-8-4-3-5-20-8)10-6-9(13)17-11(18-10)12(14,15)16/h3-6H,2,7H2,1H3
InChIKeyASAQNGNKBOAYDM-UHFFFAOYSA-N
XLogP4.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106767327) is 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is CCN(Cc1cccs1)c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ASAQNGNKBOAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3S/c1-2-19(7-8-4-3-5-20-8)10-6-9(13)17-11(18-10)12(14,15)16/h3-6H,2,7H2,1H3.
What are the key properties of 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 321.76 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106767327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).