6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

C12H13F3N4S — CID 106771931

IUPAC6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4S/c1-2-16-9-5-10(17-6-8-3-4-20-7-8)19-11(18-9)12(13,14)15/h3-5,7H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyBAGIOTGRPRLLCP-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.60
Rot. Bonds5

About 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine

6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771931) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771931
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4S/c1-2-16-9-5-10(17-6-8-3-4-20-7-8)19-11(18-9)12(13,14)15/h3-5,7H,2,6H2,1H3,(H2,16,17,18,19)
InChIKeyBAGIOTGRPRLLCP-UHFFFAOYSA-N
XLogP3.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771931) is 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is BAGIOTGRPRLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-2-16-9-5-10(17-6-8-3-4-20-7-8)19-11(18-9)12(13,14)15/h3-5,7H,2,6H2,1H3,(H2,16,17,18,19).
What are the key properties of 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 302.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).