2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

C21H17FN4O2S — CID 18470516

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H17FN4O2S/c22-18-4-1-3-15(8-18)13-29-21-25-20(27)17(7-16-9-23-14-24-10-16)11-26(21)12-19-5-2-6-28-19/h1-6,8-11,14H,7,12-13H2
InChIKeyRHPWBMIREXBABK-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.70
Rot. Bonds7

About 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (PubChem CID 18470516) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
PubChem CID18470516
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one
SMILESO=c1nc(SCc2cccc(F)c2)n(Cc2ccco2)cc1Cc1cncnc1
InChIInChI=1S/C21H17FN4O2S/c22-18-4-1-3-15(8-18)13-29-21-25-20(27)17(7-16-9-23-14-24-10-16)11-26(21)12-19-5-2-6-28-19/h1-6,8-11,14H,7,12-13H2
InChIKeyRHPWBMIREXBABK-UHFFFAOYSA-N
XLogP3.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-N-[4-(dimethylamino)benzyl]-2-(ethylsulfanyl)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 16013081
3-[(4-Fluorophenyl)methylthio]-4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazole
CID 662653
Furan-2-carboxylic acid (1-phenethyl-piperidin-4-yl)-pyrimidin-2-yl-amide
CID 10429616
2-Benzylsulfanyl-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470306
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470314
2-(3-Chloro-benzylsulfanyl)-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470341
2-(2-Fluoro-benzylsulfanyl)-1-furan-2-ylmethyl-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 18470375
N-[5-(furan-3-yl)pyrimidin-2-yl]-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 71601390
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2083029
5-chloro-N-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-propylsulfanylpyrimidine-4-carboxamide
CID 2983208
2-[2-[(dimethylamino)methyl]phenyl]-N-(furan-2-ylmethyl)-N-methylpyrimidin-4-amine
CID 3232916
4-[4-[furan-2-ylmethyl(methyl)amino]pyrimidin-5-yl]-N,N-dimethylbenzamide
CID 3234078

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one (CID 18470516) is 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is O=c1nc(SCc2cccc(F)c2)n(Cc2ccco2)cc1Cc1cncnc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
The InChIKey is RHPWBMIREXBABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-18-4-1-3-15(8-18)13-29-21-25-20(27)17(7-16-9-23-14-24-10-16)11-26(21)12-19-5-2-6-28-19/h1-6,8-11,14H,7,12-13H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one has a molecular weight of 408.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-5-(pyrimidin-5-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 18470516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).