5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione

C12H18BrN3S — CID 106482170

IUPAC5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
SMILESCN(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H18BrN3S/c1-16(2)7-9-14-11(8-5-3-4-6-8)10(13)12(17)15-9/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyLYBVBZNUROKJRQ-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.62
Rot. Bonds3

About 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione

5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione (PubChem CID 106482170) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
PubChem CID106482170
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione
SMILESCN(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1
InChIInChI=1S/C12H18BrN3S/c1-16(2)7-9-14-11(8-5-3-4-6-8)10(13)12(17)15-9/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyLYBVBZNUROKJRQ-UHFFFAOYSA-N
XLogP3.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.62
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-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106479230
5-bromo-2-[(dimethylamino)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479397
5-bromo-2-(3-ethylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106479433
5-bromo-6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106479495
5-bromo-6-tert-butyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106479611
5-bromo-2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106479733
5-bromo-6-ethyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106479855
5-bromo-6-ethyl-2-(3-ethylcyclopentyl)-1H-pyrimidine-4-thione
CID 106479935
5-bromo-2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106479995
5-bromo-2-[(dimethylamino)methyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480159
5-bromo-2-(3-ethylcyclopentyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480191
5-bromo-6-cyclopropyl-2-(3-methylcyclopentyl)-1H-pyrimidine-4-thione
CID 106480373

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione (CID 106482170) is 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione is CN(C)Cc1nc(=S)c(Br)c(C2CCCC2)[nH]1.
What is the InChIKey of 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
The InChIKey is LYBVBZNUROKJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-16(2)7-9-14-11(8-5-3-4-6-8)10(13)12(17)15-9/h8H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione?
5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione has a molecular weight of 316.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106482170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).