N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine

C18H22FN3OS — CID 16677785

IUPACN-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCSc1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1
InChIInChI=1S/C18H22FN3OS/c1-24-18-20-9-15(10-21-18)12-22(13-17-3-2-8-23-17)11-14-4-6-16(19)7-5-14/h4-7,9-10,17H,2-3,8,11-13H2,1H3
InChIKeyXYDQLIJPOUXQBO-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.52
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 16677785) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID16677785
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCSc1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1
InChIInChI=1S/C18H22FN3OS/c1-24-18-20-9-15(10-21-18)12-22(13-17-3-2-8-23-17)11-14-4-6-16(19)7-5-14/h4-7,9-10,17H,2-3,8,11-13H2,1H3
InChIKeyXYDQLIJPOUXQBO-UHFFFAOYSA-N
XLogP3.52
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 16677785) is N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine is CSc1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is XYDQLIJPOUXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-24-18-20-9-15(10-21-18)12-22(13-17-3-2-8-23-17)11-14-4-6-16(19)7-5-14/h4-7,9-10,17H,2-3,8,11-13H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 347.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 16677785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).