6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione

C17H17N3S — CID 106478144

IUPAC6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cc(C)c3ccccc3n2)nc(=S)c1C
InChIInChI=1S/C17H17N3S/c1-4-13-11(3)17(21)20-16(19-13)15-9-10(2)12-7-5-6-8-14(12)18-15/h5-9H,4H2,1-3H3,(H,19,20,21)
InChIKeyJVJREZSDOIGEFY-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.53
Rot. Bonds2

About 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione

6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106478144) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
PubChem CID106478144
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
SMILESCCc1[nH]c(-c2cc(C)c3ccccc3n2)nc(=S)c1C
InChIInChI=1S/C17H17N3S/c1-4-13-11(3)17(21)20-16(19-13)15-9-10(2)12-7-5-6-8-14(12)18-15/h5-9H,4H2,1-3H3,(H,19,20,21)
InChIKeyJVJREZSDOIGEFY-UHFFFAOYSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione (CID 106478144) is 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione is CCc1[nH]c(-c2cc(C)c3ccccc3n2)nc(=S)c1C.
What is the InChIKey of 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is JVJREZSDOIGEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-4-13-11(3)17(21)20-16(19-13)15-9-10(2)12-7-5-6-8-14(12)18-15/h5-9H,4H2,1-3H3,(H,19,20,21).
What are the key properties of 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione?
6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 295.41 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).