5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione

C13H22BrN3S — CID 106479339

IUPAC5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CCN(CC)CC)nc(=S)c1Br
InChIInChI=1S/C13H22BrN3S/c1-4-7-10-12(14)13(18)16-11(15-10)8-9-17(5-2)6-3/h4-9H2,1-3H3,(H,15,16,18)
InChIKeyVUQCIJSTVDBFRR-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.74
Rot. Bonds7

About 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione

5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479339) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479339
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CCN(CC)CC)nc(=S)c1Br
InChIInChI=1S/C13H22BrN3S/c1-4-7-10-12(14)13(18)16-11(15-10)8-9-17(5-2)6-3/h4-9H2,1-3H3,(H,15,16,18)
InChIKeyVUQCIJSTVDBFRR-UHFFFAOYSA-N
XLogP3.74
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.74
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-(methoxymethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479467
5-bromo-2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479481
5-bromo-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479262
5-bromo-6-propyl-2-(pyridin-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479299
5-bromo-2-[(2-fluorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479423
5-bromo-2-(3,5-difluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479310
5-bromo-2-ethyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480655
5-bromo-2-(3-fluorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479256
5-bromo-2-(3-fluoro-4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479415
2-[2-(diethylamino)ethyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135968155
5-bromo-2-(ethoxymethyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479898
5-bromo-2-(2-nitrophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479466

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione (CID 106479339) is 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(CCN(CC)CC)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is VUQCIJSTVDBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-4-7-10-12(14)13(18)16-11(15-10)8-9-17(5-2)6-3/h4-9H2,1-3H3,(H,15,16,18).
What are the key properties of 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 332.31 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(diethylamino)ethyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).