(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C15H16N4OS — CID 171948766

IUPAC(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cnc(-n2ccnc2)nc1)C1CC2CCC(C1)S2
InChIInChI=1S/C15H16N4OS/c20-14(10-5-12-1-2-13(6-10)21-12)11-7-17-15(18-8-11)19-4-3-16-9-19/h3-4,7-10,12-13H,1-2,5-6H2
InChIKeyCYBNEZKEVODMED-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.52
Rot. Bonds3

About (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171948766) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171948766
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cnc(-n2ccnc2)nc1)C1CC2CCC(C1)S2
InChIInChI=1S/C15H16N4OS/c20-14(10-5-12-1-2-13(6-10)21-12)11-7-17-15(18-8-11)19-4-3-16-9-19/h3-4,7-10,12-13H,1-2,5-6H2
InChIKeyCYBNEZKEVODMED-UHFFFAOYSA-N
XLogP2.52
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171948766) is (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cnc(-n2ccnc2)nc1)C1CC2CCC(C1)S2.
What is the InChIKey of (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is CYBNEZKEVODMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c20-14(10-5-12-1-2-13(6-10)21-12)11-7-17-15(18-8-11)19-4-3-16-9-19/h3-4,7-10,12-13H,1-2,5-6H2.
What are the key properties of (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
(2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 300.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-ylpyrimidin-5-yl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171948766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).