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

C12H17BrN2OS — CID 106479301

IUPAC5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS/c1-2-4-9-11(13)12(17)15-10(14-9)7-8-5-3-6-16-8/h8H,2-7H2,1H3,(H,14,15,17)
InChIKeyIVCVMNMSHYENRO-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.58
Rot. Bonds4

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

5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106479301) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106479301
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1[nH]c(CC2CCCO2)nc(=S)c1Br
InChIInChI=1S/C12H17BrN2OS/c1-2-4-9-11(13)12(17)15-10(14-9)7-8-5-3-6-16-8/h8H,2-7H2,1H3,(H,14,15,17)
InChIKeyIVCVMNMSHYENRO-UHFFFAOYSA-N
XLogP3.58
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.58
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

2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475110
2-(oxolan-2-ylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475367
6-tert-butyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106475872
6-ethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476128
5,6-dimethyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476650
5-ethyl-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106476892
2-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477147
2-(Oxolan-2-ylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477395
6-methyl-2-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477899
6-ethyl-5-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106478150
2-(Oxolan-2-ylmethyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478664
5-bromo-6-methyl-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106479051

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106479301) is 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1[nH]c(CC2CCCO2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is IVCVMNMSHYENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-2-4-9-11(13)12(17)15-10(14-9)7-8-5-3-6-16-8/h8H,2-7H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione?
5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 317.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxolan-2-ylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).