5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione

C13H14BrN3S — CID 106479299

IUPAC5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(Cc2ccccn2)nc(=S)c1Br
InChIInChI=1S/C13H14BrN3S/c1-2-5-10-12(14)13(18)17-11(16-10)8-9-6-3-4-7-15-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17,18)
InChIKeyWDIQJWSOIFNCFQ-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.84
Rot. Bonds4

About 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione

5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106479299) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106479299
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(Cc2ccccn2)nc(=S)c1Br
InChIInChI=1S/C13H14BrN3S/c1-2-5-10-12(14)13(18)17-11(16-10)8-9-6-3-4-7-15-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17,18)
InChIKeyWDIQJWSOIFNCFQ-UHFFFAOYSA-N
XLogP3.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
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-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
5-bromo-2-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479339
5-bromo-6-propyl-2-quinoxalin-6-yl-1H-pyrimidine-4-thione
CID 106479479
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466
5-bromo-4-chloro-6-propyl-2-(pyridin-2-ylmethyl)pyrimidine
CID 66292535
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-N-methyl-6-propyl-2-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66305558
5-bromo-N-ethyl-6-propyl-2-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66305362
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106479431

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione (CID 106479299) is 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione is CCCc1[nH]c(Cc2ccccn2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is WDIQJWSOIFNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-2-5-10-12(14)13(18)17-11(16-10)8-9-6-3-4-7-15-9/h3-4,6-7H,2,5,8H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione?
5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 324.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).