3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

C20H19N3O2S — CID 78844850

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O2S/c1-13-17(19(26-2)22-18(21-13)16-8-5-11-25-16)20(24)23-10-9-14-6-3-4-7-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFWLSEFBFEZXBDA-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.97
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (PubChem CID 78844850) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
PubChem CID78844850
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O2S/c1-13-17(19(26-2)22-18(21-13)16-8-5-11-25-16)20(24)23-10-9-14-6-3-4-7-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3
InChIKeyFWLSEFBFEZXBDA-UHFFFAOYSA-N
XLogP3.97
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone with MolForge

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Related Compounds

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 78844700
[4-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carbonyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55589691
[(3S)-3-anilinopyrrolidin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 99813417
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55549936
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone
CID 55550722
3,4-dihydro-1H-isoquinolin-2-yl-[4-(furan-2-yl)phenyl]methanone
CID 35396832
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
(2-fluorophenyl)methyl 2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 30756870
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 56530071
2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 112819960

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone (CID 78844850) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
The InChIKey is FWLSEFBFEZXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-13-17(19(26-2)22-18(21-13)16-8-5-11-25-16)20(24)23-10-9-14-6-3-4-7-15(14)12-23/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone has a molecular weight of 365.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidin-5-yl]methanone is sourced from PubChem (CID 78844850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).