1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol

C12H16F3N3OS — CID 11426779

IUPAC1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
SMILESCSc1ncc(C(O)C(F)(F)F)c(NC2CCCC2)n1
InChIInChI=1S/C12H16F3N3OS/c1-20-11-16-6-8(9(19)12(13,14)15)10(18-11)17-7-4-2-3-5-7/h6-7,9,19H,2-5H2,1H3,(H,16,17,18)
InChIKeyXHCYWGFMRVEWPK-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol

1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol (PubChem CID 11426779) has the molecular formula C12H16F3N3OS and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
PubChem CID11426779
Molecular FormulaC12H16F3N3OS
Molecular Weight307.34 g/mol
Exact Mass307.10
IUPAC Name1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol
SMILESCSc1ncc(C(O)C(F)(F)F)c(NC2CCCC2)n1
InChIInChI=1S/C12H16F3N3OS/c1-20-11-16-6-8(9(19)12(13,14)15)10(18-11)17-7-4-2-3-5-7/h6-7,9,19H,2-5H2,1H3,(H,16,17,18)
InChIKeyXHCYWGFMRVEWPK-UHFFFAOYSA-N
XLogP3.15
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol (CID 11426779) is 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol is CSc1ncc(C(O)C(F)(F)F)c(NC2CCCC2)n1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is XHCYWGFMRVEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3OS/c1-20-11-16-6-8(9(19)12(13,14)15)10(18-11)17-7-4-2-3-5-7/h6-7,9,19H,2-5H2,1H3,(H,16,17,18).
What are the key properties of 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol?
1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 307.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-methylsulfanylpyrimidin-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 11426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).