2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H15N3O2S — CID 106972216

IUPAC2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCSc1cc(N2CCc3ccccc3C2C(=O)O)ncn1
InChIInChI=1S/C15H15N3O2S/c1-21-13-8-12(16-9-17-13)18-7-6-10-4-2-3-5-11(10)14(18)15(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20)
InChIKeyKJEDNXIYIGFNFD-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.39
Rot. Bonds3

About 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 106972216) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID106972216
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCSc1cc(N2CCc3ccccc3C2C(=O)O)ncn1
InChIInChI=1S/C15H15N3O2S/c1-21-13-8-12(16-9-17-13)18-7-6-10-4-2-3-5-11(10)14(18)15(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20)
InChIKeyKJEDNXIYIGFNFD-UHFFFAOYSA-N
XLogP2.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 106972216) is 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CSc1cc(N2CCc3ccccc3C2C(=O)O)ncn1.
What is the InChIKey of 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KJEDNXIYIGFNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-21-13-8-12(16-9-17-13)18-7-6-10-4-2-3-5-11(10)14(18)15(19)20/h2-5,8-9,14H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 106972216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).