5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione

C12H10BrN3S — CID 106480365

IUPAC5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccnc2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C12H10BrN3S/c13-9-10(7-3-4-7)15-11(16-12(9)17)8-2-1-5-14-6-8/h1-2,5-7H,3-4H2,(H,15,16,17)
InChIKeyOFUIAJOUSLZRGN-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.84
Rot. Bonds2

About 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione

5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione (PubChem CID 106480365) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
PubChem CID106480365
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione
SMILESS=c1nc(-c2cccnc2)[nH]c(C2CC2)c1Br
InChIInChI=1S/C12H10BrN3S/c13-9-10(7-3-4-7)15-11(16-12(9)17)8-2-1-5-14-6-8/h1-2,5-7H,3-4H2,(H,15,16,17)
InChIKeyOFUIAJOUSLZRGN-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-quinolin-6-yl-1H-pyrimidine-4-thione
CID 106480484
5-bromo-6-cyclopropyl-2-(4-ethylphenyl)-1H-pyrimidine-4-thione
CID 106480439
5-bromo-2-(4-bromophenyl)-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482206
5-bromo-6-cyclopentyl-2-(3,5-difluorophenyl)-1H-pyrimidine-4-thione
CID 106482112
5-bromo-2-(2-chloro-4-fluorophenyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480485
5-bromo-6-cyclopropyl-N-methyl-2-pyridin-3-ylpyrimidin-4-amine
CID 66302950
5-bromo-6-cyclopentyl-2-(2-methylpyrimidin-4-yl)-1H-pyrimidine-4-thione
CID 106482123
4-bromo-2-cyclopropyl-6-pyridin-3-ylpyrimidine
CID 112554804
5-bromo-2-(1-chloroethyl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480349
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione (CID 106480365) is 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione is S=c1nc(-c2cccnc2)[nH]c(C2CC2)c1Br.
What is the InChIKey of 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
The InChIKey is OFUIAJOUSLZRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c13-9-10(7-3-4-7)15-11(16-12(9)17)8-2-1-5-14-6-8/h1-2,5-7H,3-4H2,(H,15,16,17).
What are the key properties of 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione?
5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione has a molecular weight of 308.20 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopropyl-2-pyridin-3-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).