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

C13H15F3N4S — CID 106771932

IUPAC6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N4S/c1-2-4-17-10-6-11(18-7-9-3-5-21-8-9)20-12(19-10)13(14,15)16/h3,5-6,8H,2,4,7H2,1H3,(H2,17,18,19,20)
InChIKeySHWOOQOKIIAZSI-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.99
Rot. Bonds6

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

6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771932) has the molecular formula C13H15F3N4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771932
Molecular FormulaC13H15F3N4S
Molecular Weight316.35 g/mol
Exact Mass316.10
IUPAC Name6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H15F3N4S/c1-2-4-17-10-6-11(18-7-9-3-5-21-8-9)20-12(19-10)13(14,15)16/h3,5-6,8H,2,4,7H2,1H3,(H2,17,18,19,20)
InChIKeySHWOOQOKIIAZSI-UHFFFAOYSA-N
XLogP3.99
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771932) is 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCCNc1cc(NCc2ccsc2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is SHWOOQOKIIAZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S/c1-2-4-17-10-6-11(18-7-9-3-5-21-8-9)20-12(19-10)13(14,15)16/h3,5-6,8H,2,4,7H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine?
6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 316.35 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-4-N-(thiophen-3-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).