5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione

C10H13BrN2O2S — CID 106480700

IUPAC5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CCOC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2O2S/c1-14-5-7-8(11)10(16)13-9(12-7)6-2-3-15-4-6/h6H,2-5H2,1H3,(H,12,13,16)
InChIKeyJYRDXOZMGLHPGU-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.55
Rot. Bonds3

About 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione

5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione (PubChem CID 106480700) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
PubChem CID106480700
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(C2CCOC2)nc(=S)c1Br
InChIInChI=1S/C10H13BrN2O2S/c1-14-5-7-8(11)10(16)13-9(12-7)6-2-3-15-4-6/h6H,2-5H2,1H3,(H,12,13,16)
InChIKeyJYRDXOZMGLHPGU-UHFFFAOYSA-N
XLogP2.55
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106477768
5-bromo-6-methyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106479168
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-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106480541
5-bromo-2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480548
5-bromo-2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480553
5-bromo-6-(methoxymethyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106480556
5-bromo-2-[2-(2-methoxyethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480569
5-bromo-6-(methoxymethyl)-2-(oxolan-2-ylmethyl)-1H-pyrimidine-4-thione
CID 106480574
5-bromo-2-cyclopropyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480581
5-bromo-6-(methoxymethyl)-2-(2-methoxypropyl)-1H-pyrimidine-4-thione
CID 106480642

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione (CID 106480700) is 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione is COCc1[nH]c(C2CCOC2)nc(=S)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
The InChIKey is JYRDXOZMGLHPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-14-5-7-8(11)10(16)13-9(12-7)6-2-3-15-4-6/h6H,2-5H2,1H3,(H,12,13,16).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione?
5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione has a molecular weight of 305.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(oxolan-3-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).