3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C15H15N3OS — CID 65325195

IUPAC3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2ccncn2)c1
InChIInChI=1S/C15H15N3OS/c1-19-14-5-4-12(3-2-7-16)13(9-14)10-20-15-6-8-17-11-18-15/h4-6,8-9,11H,7,10,16H2,1H3
InChIKeySPZXTNRVWLTBFA-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 65325195) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID65325195
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(CSc2ccncn2)c1
InChIInChI=1S/C15H15N3OS/c1-19-14-5-4-12(3-2-7-16)13(9-14)10-20-15-6-8-17-11-18-15/h4-6,8-9,11H,7,10,16H2,1H3
InChIKeySPZXTNRVWLTBFA-UHFFFAOYSA-N
XLogP2.09
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-chlorophenyl)sulfanylmethyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325725
4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322768
3-[2-fluoro-5-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 55226709
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
3-[2-(cyclohexylsulfanylmethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325530
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
3-[4-methoxy-2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 65325176
1-(2,5-dimethoxyphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64625639
3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104707028
3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 115942439
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
CID 65325215
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 65325195) is 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(CSc2ccncn2)c1.
What is the InChIKey of 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is SPZXTNRVWLTBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-19-14-5-4-12(3-2-7-16)13(9-14)10-20-15-6-8-17-11-18-15/h4-6,8-9,11H,7,10,16H2,1H3.
What are the key properties of 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 285.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).