2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C16H15FN6OS — CID 71181739

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2nn[nH]n2)c2c1CCC2
InChIInChI=1S/C16H15FN6OS/c17-11-6-4-10(5-7-11)9-25-16-18-15(24)12-2-1-3-13(12)23(16)8-14-19-21-22-20-14/h4-7H,1-3,8-9H2,(H,19,20,21,22)
InChIKeyRNGOWHNRTWLUIK-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.72
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 71181739) has the molecular formula C16H15FN6OS and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID71181739
Molecular FormulaC16H15FN6OS
Molecular Weight358.40 g/mol
Exact Mass358.10
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1nc(SCc2ccc(F)cc2)n(Cc2nn[nH]n2)c2c1CCC2
InChIInChI=1S/C16H15FN6OS/c17-11-6-4-10(5-7-11)9-25-16-18-15(24)12-2-1-3-13(12)23(16)8-14-19-21-22-20-14/h4-7H,1-3,8-9H2,(H,19,20,21,22)
InChIKeyRNGOWHNRTWLUIK-UHFFFAOYSA-N
XLogP1.72
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 71181739) is 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1nc(SCc2ccc(F)cc2)n(Cc2nn[nH]n2)c2c1CCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is RNGOWHNRTWLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6OS/c17-11-6-4-10(5-7-11)9-25-16-18-15(24)12-2-1-3-13(12)23(16)8-14-19-21-22-20-14/h4-7H,1-3,8-9H2,(H,19,20,21,22).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 358.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-(2H-tetrazol-5-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 71181739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).