6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine

C13H14F3N3OS — CID 106774927

IUPAC6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCNc1cc(SCc2ccco2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c1-2-5-17-10-7-11(19-12(18-10)13(14,15)16)21-8-9-4-3-6-20-9/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19)
InChIKeyPTYFTVOAQIVWGV-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.20
Rot. Bonds6

About 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine

6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774927) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774927
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCCCNc1cc(SCc2ccco2)nc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c1-2-5-17-10-7-11(19-12(18-10)13(14,15)16)21-8-9-4-3-6-20-9/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19)
InChIKeyPTYFTVOAQIVWGV-UHFFFAOYSA-N
XLogP4.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774927) is 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine is CCCNc1cc(SCc2ccco2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PTYFTVOAQIVWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-2-5-17-10-7-11(19-12(18-10)13(14,15)16)21-8-9-4-3-6-20-9/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,19).
What are the key properties of 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 317.34 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylsulfanyl)-N-propyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).