5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one

C15H18FN3OS — CID 87539481

IUPAC5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
SMILESCN(C)Cc1cn(C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C15H18FN3OS/c1-18(2)8-12-9-19(3)15(17-14(12)20)21-10-11-4-6-13(16)7-5-11/h4-7,9H,8,10H2,1-3H3
InChIKeyQXLFOWABEHPURX-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.27
Rot. Bonds5

About 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one

5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one (PubChem CID 87539481) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
PubChem CID87539481
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
SMILESCN(C)Cc1cn(C)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C15H18FN3OS/c1-18(2)8-12-9-19(3)15(17-14(12)20)21-10-11-4-6-13(16)7-5-11/h4-7,9H,8,10H2,1-3H3
InChIKeyQXLFOWABEHPURX-UHFFFAOYSA-N
XLogP2.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one
CID 18540821
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
CID 18768439
N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87974067
N-[[4-(4-chlorophenyl)-3-fluorophenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87973310
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
CID 23395747
6-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]-3-methylpyrimidin-4-one
CID 7297673
2-[(4-chlorophenyl)methylsulfanyl]-5-(2,5-difluorophenyl)-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609607
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide
CID 59900400
(5S)-5-(3-bromo-4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080543
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 91309558
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
CID 162083420
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766

Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one (CID 87539481) is 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one is CN(C)Cc1cn(C)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one?
The InChIKey is QXLFOWABEHPURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-18(2)8-12-9-19(3)15(17-14(12)20)21-10-11-4-6-13(16)7-5-11/h4-7,9H,8,10H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one?
5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one has a molecular weight of 307.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one is sourced from PubChem (CID 87539481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).