3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride

C19H28ClN3O2S — CID 17123421

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-5-24-18-16(8-6-9-17(18)23-4)13-20-10-7-11-25-19-21-14(2)12-15(3)22-19;/h6,8-9,12,20H,5,7,10-11,13H2,1-4H3;1H
InChIKeyWPACFHPWMAPDGU-UHFFFAOYSA-N
MW397.97 g/mol
LogP4.19
Rot. Bonds10

About 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 17123421) has the molecular formula C19H28ClN3O2S and a molecular weight of 397.97 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID17123421
Molecular FormulaC19H28ClN3O2S
Molecular Weight397.97 g/mol
Exact Mass397.16
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride
SMILESCCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC.Cl
InChIInChI=1S/C19H27N3O2S.ClH/c1-5-24-18-16(8-6-9-17(18)23-4)13-20-10-7-11-25-19-21-14(2)12-15(3)22-19;/h6,8-9,12,20H,5,7,10-11,13H2,1-4H3;1H
InChIKeyWPACFHPWMAPDGU-UHFFFAOYSA-N
XLogP4.19
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride (CID 17123421) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride is CCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC.Cl.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is WPACFHPWMAPDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.ClH/c1-5-24-18-16(8-6-9-17(18)23-4)13-20-10-7-11-25-19-21-14(2)12-15(3)22-19;/h6,8-9,12,20H,5,7,10-11,13H2,1-4H3;1H.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 397.97 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 17123421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).