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

C11H18N4OS — CID 106477586

IUPAC6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(N2CCN(C)CC2)[nH]1
InChIInChI=1S/C11H18N4OS/c1-14-3-5-15(6-4-14)11-12-9(8-16-2)7-10(17)13-11/h7H,3-6,8H2,1-2H3,(H,12,13,17)
InChIKeyADWOFWBRCZMTQK-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.04
Rot. Bonds3

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

6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (PubChem CID 106477586) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
PubChem CID106477586
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(N2CCN(C)CC2)[nH]1
InChIInChI=1S/C11H18N4OS/c1-14-3-5-15(6-4-14)11-12-9(8-16-2)7-10(17)13-11/h7H,3-6,8H2,1-2H3,(H,12,13,17)
InChIKeyADWOFWBRCZMTQK-UHFFFAOYSA-N
XLogP1.04
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.04
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-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione (CID 106477586) is 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(N2CCN(C)CC2)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
The InChIKey is ADWOFWBRCZMTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-14-3-5-15(6-4-14)11-12-9(8-16-2)7-10(17)13-11/h7H,3-6,8H2,1-2H3,(H,12,13,17).
What are the key properties of 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione has a molecular weight of 254.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).