N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride

C18H25Cl2N3OS — CID 24746802

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1.Cl
InChIInChI=1S/C18H24ClN3OS.ClH/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18;/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3;1H
InChIKeyGPFTZSUWLDGCTD-UHFFFAOYSA-N
MW402.39 g/mol
LogP4.84
Rot. Bonds9

About N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride

N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 24746802) has the molecular formula C18H25Cl2N3OS and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID24746802
Molecular FormulaC18H25Cl2N3OS
Molecular Weight402.39 g/mol
Exact Mass401.11
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1.Cl
InChIInChI=1S/C18H24ClN3OS.ClH/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18;/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3;1H
InChIKeyGPFTZSUWLDGCTD-UHFFFAOYSA-N
XLogP4.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 54.84
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-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (CID 24746802) is N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is CCOc1ccc(Cl)cc1CNCCCSc1nc(C)cc(C)n1.Cl.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is GPFTZSUWLDGCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3OS.ClH/c1-4-23-17-7-6-16(19)11-15(17)12-20-8-5-9-24-18-21-13(2)10-14(3)22-18;/h6-7,10-11,20H,4-5,8-9,12H2,1-3H3;1H.
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 402.39 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).