5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione

C12H17BrN2OS — CID 106479152

IUPAC5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1
InChIInChI=1S/C12H17BrN2OS/c1-3-16-12(6-4-5-7-12)11-14-8(2)9(13)10(17)15-11/h3-7H2,1-2H3,(H,14,15,17)
InChIKeyVUPFLZDXCDJNJN-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.02
Rot. Bonds3

About 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione

5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479152) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479152
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1
InChIInChI=1S/C12H17BrN2OS/c1-3-16-12(6-4-5-7-12)11-14-8(2)9(13)10(17)15-11/h3-7H2,1-2H3,(H,14,15,17)
InChIKeyVUPFLZDXCDJNJN-UHFFFAOYSA-N
XLogP4.02
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione (CID 106479152) is 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione is CCOC1(c2nc(=S)c(Br)c(C)[nH]2)CCCC1.
What is the InChIKey of 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is VUPFLZDXCDJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-3-16-12(6-4-5-7-12)11-14-8(2)9(13)10(17)15-11/h3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 317.25 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).