N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine

C17H23N3OS — CID 46988591

IUPACN-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCN(Cc1ccc(SC)cc1)Cc1cnc(OC)nc1
InChIInChI=1S/C17H23N3OS/c1-4-9-20(12-14-5-7-16(22-3)8-6-14)13-15-10-18-17(21-2)19-11-15/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyYRCNXGDBPIOTEJ-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.62
Rot. Bonds8

About N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine

N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 46988591) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
PubChem CID46988591
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCN(Cc1ccc(SC)cc1)Cc1cnc(OC)nc1
InChIInChI=1S/C17H23N3OS/c1-4-9-20(12-14-5-7-16(22-3)8-6-14)13-15-10-18-17(21-2)19-11-15/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyYRCNXGDBPIOTEJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine (CID 46988591) is N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine is CCCN(Cc1ccc(SC)cc1)Cc1cnc(OC)nc1.
What is the InChIKey of N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is YRCNXGDBPIOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-4-9-20(12-14-5-7-16(22-3)8-6-14)13-15-10-18-17(21-2)19-11-15/h5-8,10-11H,4,9,12-13H2,1-3H3.
What are the key properties of N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine?
N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 317.46 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxypyrimidin-5-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 46988591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).