2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione

C11H18N2O2S — CID 106477680

IUPAC2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-5-9(15-3)11-12-8(7-14-2)6-10(16)13-11/h6,9H,4-5,7H2,1-3H3,(H,12,13,16)
InChIKeyMVHDUAAEGORLJB-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.77
Rot. Bonds6

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

2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477680) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477680
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCC(OC)c1nc(=S)cc(COC)[nH]1
InChIInChI=1S/C11H18N2O2S/c1-4-5-9(15-3)11-12-8(7-14-2)6-10(16)13-11/h6,9H,4-5,7H2,1-3H3,(H,12,13,16)
InChIKeyMVHDUAAEGORLJB-UHFFFAOYSA-N
XLogP2.77
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.77
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

2-Ethyl-6-methoxymethyl-pyrimidine-4-thiol
CID 94077049
2-(1-methoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475143
2-(1-ethoxybutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475219
2-(1-methoxybutyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475401
2-[cyclopropyl(methoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475619
2-(1-ethoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475654
2-(1-methoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475657
2-[cyclopropyl(ethoxy)methyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475690
2-(1-methoxyethyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475714
2-(1-methoxypropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475721
2-(1-ethoxybutyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475724
6-ethyl-2-(1-methoxybutyl)-1H-pyrimidine-4-thione
CID 106476158

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106477680) is 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is CCCC(OC)c1nc(=S)cc(COC)[nH]1.
What is the InChIKey of 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is MVHDUAAEGORLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-5-9(15-3)11-12-8(7-14-2)6-10(16)13-11/h6,9H,4-5,7H2,1-3H3,(H,12,13,16).
What are the key properties of 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione?
2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 242.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxybutyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).