6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione

C11H18N2OS — CID 106477611

IUPAC6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-8(2)4-5-10-12-9(7-14-3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15)
InChIKeySAQREJJMGBRDKH-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.87
Rot. Bonds5

About 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione (PubChem CID 106477611) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
PubChem CID106477611
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(CCC(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-8(2)4-5-10-12-9(7-14-3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15)
InChIKeySAQREJJMGBRDKH-UHFFFAOYSA-N
XLogP2.87
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.87
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

N-ethyl-4-(4-methoxy-6-methyl-1,4-dihydropyrimidin-2-yl)pentan-2-imine
CID 164059666
6-(methoxymethyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077027
2-Ethyl-6-methoxymethyl-pyrimidine-4-thiol
CID 94077049
2-(1-methoxy-2-methylpropyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475722
2-cyclopentyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477585
2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477588
2-(4,4-dimethylcyclohexyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477592
6-(methoxymethyl)-2-propyl-1H-pyrimidine-4-thione
CID 106477607
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
2-(cyclopropylmethyl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477623
2-(2-ethoxybutan-2-yl)-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477628
6-(methoxymethyl)-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106477629

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione (CID 106477611) is 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(CCC(C)C)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
The InChIKey is SAQREJJMGBRDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)4-5-10-12-9(7-14-3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15).
What are the key properties of 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(3-methylbutyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).