N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

C15H19Cl2N3OS — CID 24746994

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(Cl)cc1CNCCCSc1ncccn1.Cl
InChIInChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H
InChIKeyHSCORSKXKUXXSQ-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.83
Rot. Bonds8

About N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride

N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (PubChem CID 24746994) has the molecular formula C15H19Cl2N3OS and a molecular weight of 360.31 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
PubChem CID24746994
Molecular FormulaC15H19Cl2N3OS
Molecular Weight360.31 g/mol
Exact Mass359.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
SMILESCOc1ccc(Cl)cc1CNCCCSc1ncccn1.Cl
InChIInChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H
InChIKeyHSCORSKXKUXXSQ-UHFFFAOYSA-N
XLogP3.83
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.83
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-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride (CID 24746994) is N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is COc1ccc(Cl)cc1CNCCCSc1ncccn1.Cl.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
The InChIKey is HSCORSKXKUXXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS.ClH/c1-20-14-5-4-13(16)10-12(14)11-17-6-3-9-21-15-18-7-2-8-19-15;/h2,4-5,7-8,10,17H,3,6,9,11H2,1H3;1H.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride?
N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride has a molecular weight of 360.31 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24746994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).