N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C16H21N3OS — CID 6498225

IUPACN-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCCOc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C16H21N3OS/c1-2-20-15-7-5-14(6-8-15)13-17-9-4-12-21-16-18-10-3-11-19-16/h3,5-8,10-11,17H,2,4,9,12-13H2,1H3
InChIKeyWDTSFRGZOSIFQC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.15
Rot. Bonds9

About N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498225) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498225
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCCOc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C16H21N3OS/c1-2-20-15-7-5-14(6-8-15)13-17-9-4-12-21-16-18-10-3-11-19-16/h3,5-8,10-11,17H,2,4,9,12-13H2,1H3
InChIKeyWDTSFRGZOSIFQC-UHFFFAOYSA-N
XLogP3.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498225) is N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is CCOc1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is WDTSFRGZOSIFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-20-15-7-5-14(6-8-15)13-17-9-4-12-21-16-18-10-3-11-19-16/h3,5-8,10-11,17H,2,4,9,12-13H2,1H3.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 303.43 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).