5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione

C13H9BrClFN2S — CID 106480485

IUPAC5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)c(Cl)c1
InChIInChI=1S/C13H9BrClFN2S/c14-10-11(6-1-2-6)17-12(18-13(10)19)8-4-3-7(16)5-9(8)15/h3-6H,1-2H2,(H,17,18,19)
InChIKeyQKLNVLLDTBNMMB-UHFFFAOYSA-N
MW359.65 g/mol
LogP5.24
Rot. Bonds2

About 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione

5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106480485) has the molecular formula C13H9BrClFN2S and a molecular weight of 359.65 g/mol. Its IUPAC name is 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106480485
Molecular FormulaC13H9BrClFN2S
Molecular Weight359.65 g/mol
Exact Mass357.93
IUPAC Name5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)c(Cl)c1
InChIInChI=1S/C13H9BrClFN2S/c14-10-11(6-1-2-6)17-12(18-13(10)19)8-4-3-7(16)5-9(8)15/h3-6H,1-2H2,(H,17,18,19)
InChIKeyQKLNVLLDTBNMMB-UHFFFAOYSA-N
XLogP5.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.65
LogP ≤ 55.24
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-2-(2-chloro-4-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729610
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-6-cyclopropyl-2-pyridin-4-yl-1H-pyrimidine-4-thione
CID 106480322
5-bromo-2-(3-bromophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480361
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-2-(3-bromo-4-fluorophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482201
5-bromo-6-cyclopropyl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106480323
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
CID 106480365
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480443
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-6-cyclopropyl-2-[(3,5-difluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106480403
5-bromo-6-cyclopropyl-2-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106480485) is 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione is Fc1ccc(-c2nc(=S)c(Br)c(C3CC3)[nH]2)c(Cl)c1.
What is the InChIKey of 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is QKLNVLLDTBNMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2S/c14-10-11(6-1-2-6)17-12(18-13(10)19)8-4-3-7(16)5-9(8)15/h3-6H,1-2H2,(H,17,18,19).
What are the key properties of 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione?
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 359.65 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).