5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C9H13BrN2OS — CID 106480222

IUPAC5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)c(Br)c(C(C)C)[nH]1
InChIInChI=1S/C9H13BrN2OS/c1-5(2)8-7(10)9(14)12-6(11-8)4-13-3/h5H,4H2,1-3H3,(H,11,12,14)
InChIKeyOUHHOXXSZNBOQC-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.17
Rot. Bonds3

About 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106480222) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106480222
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)c(Br)c(C(C)C)[nH]1
InChIInChI=1S/C9H13BrN2OS/c1-5(2)8-7(10)9(14)12-6(11-8)4-13-3/h5H,4H2,1-3H3,(H,11,12,14)
InChIKeyOUHHOXXSZNBOQC-UHFFFAOYSA-N
XLogP3.17
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106480222) is 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is COCc1nc(=S)c(Br)c(C(C)C)[nH]1.
What is the InChIKey of 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OUHHOXXSZNBOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-5(2)8-7(10)9(14)12-6(11-8)4-13-3/h5H,4H2,1-3H3,(H,11,12,14).
What are the key properties of 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 277.19 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methoxymethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).