5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione

C10H15BrN2OS — CID 106480512

IUPAC5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS/c1-10(2,3)9-12-6(5-14-4)7(11)8(15)13-9/h5H2,1-4H3,(H,12,13,15)
InChIKeyCVTBOXDKSJFQTM-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.35
Rot. Bonds2

About 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480512) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480512
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C(C)(C)C)nc(=S)c1Br
InChIInChI=1S/C10H15BrN2OS/c1-10(2,3)9-12-6(5-14-4)7(11)8(15)13-9/h5H2,1-4H3,(H,12,13,15)
InChIKeyCVTBOXDKSJFQTM-UHFFFAOYSA-N
XLogP3.35
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.35
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-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480536
5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480554
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480555
5-bromo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839676
2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477588
5-bromo-2-(2-ethoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479117
5-bromo-2-(2-methoxypropan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106479141
5-bromo-6-(methoxymethyl)-2-propyl-1H-pyrimidine-4-thione
CID 106480533
5-bromo-6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
CID 106480537
5-bromo-6-(methoxymethyl)-2-(propoxymethyl)-1H-pyrimidine-4-thione
CID 106480538
5-bromo-6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106480541
5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480548

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480512) is 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(C(C)(C)C)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is CVTBOXDKSJFQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-10(2,3)9-12-6(5-14-4)7(11)8(15)13-9/h5H2,1-4H3,(H,12,13,15).
What are the key properties of 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 291.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).