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

C16H15N3OS — CID 106519589

IUPAC2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C16H15N3OS/c1-10-3-4-11-7-12(5-6-13(11)17-10)14-8-16(21)19-15(18-14)9-20-2/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyJAEQORPGDGHEFO-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.81
Rot. Bonds3

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

2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione (PubChem CID 106519589) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
PubChem CID106519589
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
SMILESCOCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1
InChIInChI=1S/C16H15N3OS/c1-10-3-4-11-7-12(5-6-13(11)17-10)14-8-16(21)19-15(18-14)9-20-2/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyJAEQORPGDGHEFO-UHFFFAOYSA-N
XLogP3.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.81
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-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione
CID 106519576
2-(methoxymethyl)-6-naphthalen-2-yl-1H-pyrimidine-4-thione
CID 106514869
6-(4-ethoxyphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106514276
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515269
2-(methoxymethyl)-6-(5-methylthiophen-3-yl)-1H-pyrimidine-4-thione
CID 106518568
6-(3-ethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106519411
2-(methoxymethyl)-6-(2,4,6-trimethylphenyl)-1H-pyrimidine-4-thione
CID 106520354
2-(methoxymethyl)-6-(2-methylphenyl)-1H-pyrimidine-4-thione
CID 106514496
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
6-(5-fluoro-3-pyridinyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106515818
6-methyl-4-(2-methylquinolin-6-yl)-1H-pyrimidine-2-thione
CID 106519557
6-(2-methoxy-3,4-dimethylphenyl)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106523194

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione (CID 106519589) is 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione is COCc1nc(=S)cc(-c2ccc3nc(C)ccc3c2)[nH]1.
What is the InChIKey of 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
The InChIKey is JAEQORPGDGHEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10-3-4-11-7-12(5-6-13(11)17-10)14-8-16(21)19-15(18-14)9-20-2/h3-8H,9H2,1-2H3,(H,18,19,21).
What are the key properties of 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione?
2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione has a molecular weight of 297.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-6-(2-methylquinolin-6-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106519589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).