4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine

C12H16FN7S — CID 80869109

IUPAC4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nnnn2C2CCCC2)n1
InChIInChI=1S/C12H16FN7S/c1-2-14-11-15-7-9(13)10(16-11)21-12-17-18-19-20(12)8-5-3-4-6-8/h7-8H,2-6H2,1H3,(H,14,15,16)
InChIKeyKNALBEYUYLIIOF-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.30
Rot. Bonds5

About 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine

4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80869109) has the molecular formula C12H16FN7S and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80869109
Molecular FormulaC12H16FN7S
Molecular Weight309.37 g/mol
Exact Mass309.12
IUPAC Name4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(Sc2nnnn2C2CCCC2)n1
InChIInChI=1S/C12H16FN7S/c1-2-14-11-15-7-9(13)10(16-11)21-12-17-18-19-20(12)8-5-3-4-6-8/h7-8H,2-6H2,1H3,(H,14,15,16)
InChIKeyKNALBEYUYLIIOF-UHFFFAOYSA-N
XLogP2.30
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine (CID 80869109) is 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(Sc2nnnn2C2CCCC2)n1.
What is the InChIKey of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is KNALBEYUYLIIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN7S/c1-2-14-11-15-7-9(13)10(16-11)21-12-17-18-19-20(12)8-5-3-4-6-8/h7-8H,2-6H2,1H3,(H,14,15,16).
What are the key properties of 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine?
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 309.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80869109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).