N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride

C16H22ClN3S — CID 24746811

IUPACN-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2ccccc2)n1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-13-11-14(2)19-16(18-13)20-10-6-9-17-12-15-7-4-3-5-8-15;/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3;1H
InChIKeyROMYWMOAZJGOPQ-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.79
Rot. Bonds7

About N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride

N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 24746811) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID24746811
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2ccccc2)n1.Cl
InChIInChI=1S/C16H21N3S.ClH/c1-13-11-14(2)19-16(18-13)20-10-6-9-17-12-15-7-4-3-5-8-15;/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3;1H
InChIKeyROMYWMOAZJGOPQ-UHFFFAOYSA-N
XLogP3.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (CID 24746811) is N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is Cc1cc(C)nc(SCCCNCc2ccccc2)n1.Cl.
What is the InChIKey of N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is ROMYWMOAZJGOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S.ClH/c1-13-11-14(2)19-16(18-13)20-10-6-9-17-12-15-7-4-3-5-8-15;/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3;1H.
What are the key properties of N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 323.89 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 24746811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).