6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione

C10H10N4OS — CID 106477664

IUPAC6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2ccncn2)[nH]1
InChIInChI=1S/C10H10N4OS/c1-15-5-7-4-9(16)14-10(13-7)8-2-3-11-6-12-8/h2-4,6H,5H2,1H3,(H,13,14,16)
InChIKeyJHPYWBUFJXDZJX-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.74
Rot. Bonds3

About 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione (PubChem CID 106477664) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
PubChem CID106477664
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(-c2ccncn2)[nH]1
InChIInChI=1S/C10H10N4OS/c1-15-5-7-4-9(16)14-10(13-7)8-2-3-11-6-12-8/h2-4,6H,5H2,1H3,(H,13,14,16)
InChIKeyJHPYWBUFJXDZJX-UHFFFAOYSA-N
XLogP1.74
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione (CID 106477664) is 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione is COCc1cc(=S)nc(-c2ccncn2)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione?
The InChIKey is JHPYWBUFJXDZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-15-5-7-4-9(16)14-10(13-7)8-2-3-11-6-12-8/h2-4,6H,5H2,1H3,(H,13,14,16).
What are the key properties of 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione has a molecular weight of 234.28 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-pyrimidin-4-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).