3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone

C16H17N3OS — CID 6625964

IUPAC3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCCc3ccccc32)c(C)n1
InChIInChI=1S/C16H17N3OS/c1-11-13(10-17-16(18-11)21-2)15(20)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10H,5,7,9H2,1-2H3
InChIKeyBFNDFAXNJQSPBC-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.10
Rot. Bonds2

About 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone

3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 6625964) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID6625964
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCCc3ccccc32)c(C)n1
InChIInChI=1S/C16H17N3OS/c1-11-13(10-17-16(18-11)21-2)15(20)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10H,5,7,9H2,1-2H3
InChIKeyBFNDFAXNJQSPBC-UHFFFAOYSA-N
XLogP3.10
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone (CID 6625964) is 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2CCCc3ccccc32)c(C)n1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is BFNDFAXNJQSPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-13(10-17-16(18-11)21-2)15(20)19-9-5-7-12-6-3-4-8-14(12)19/h3-4,6,8,10H,5,7,9H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone?
3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 299.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-(4-methyl-2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 6625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).