5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione

C15H13Br2FN2S — CID 106482201

IUPAC5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)cc1Br
InChIInChI=1S/C15H13Br2FN2S/c16-10-7-9(5-6-11(10)18)14-19-13(8-3-1-2-4-8)12(17)15(21)20-14/h5-8H,1-4H2,(H,19,20,21)
InChIKeyKFKLQLQFLYSOLY-UHFFFAOYSA-N
MW432.16 g/mol
LogP6.13
Rot. Bonds2

About 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione

5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106482201) has the molecular formula C15H13Br2FN2S and a molecular weight of 432.16 g/mol. Its IUPAC name is 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106482201
Molecular FormulaC15H13Br2FN2S
Molecular Weight432.16 g/mol
Exact Mass429.92
IUPAC Name5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)cc1Br
InChIInChI=1S/C15H13Br2FN2S/c16-10-7-9(5-6-11(10)18)14-19-13(8-3-1-2-4-8)12(17)15(21)20-14/h5-8H,1-4H2,(H,19,20,21)
InChIKeyKFKLQLQFLYSOLY-UHFFFAOYSA-N
XLogP6.13
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.16
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729890
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
CID 106482123
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
3-(3-bromo-4-fluorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 107954590
5-bromo-2-(4-bromo-3-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730044

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106482201) is 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is Fc1ccc(-c2nc(=S)c(Br)c(C3CCCC3)[nH]2)cc1Br.
What is the InChIKey of 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is KFKLQLQFLYSOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FN2S/c16-10-7-9(5-6-11(10)18)14-19-13(8-3-1-2-4-8)12(17)15(21)20-14/h5-8H,1-4H2,(H,19,20,21).
What are the key properties of 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione?
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 432.16 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).