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

C17H24ClN3S — CID 24746819

IUPAC3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
SMILESCc1ccc(CNCCCSc2nc(C)cc(C)n2)cc1.Cl
InChIInChI=1S/C17H23N3S.ClH/c1-13-5-7-16(8-6-13)12-18-9-4-10-21-17-19-14(2)11-15(3)20-17;/h5-8,11,18H,4,9-10,12H2,1-3H3;1H
InChIKeyOOGASYRDPUVTKA-UHFFFAOYSA-N
MW337.92 g/mol
LogP4.10
Rot. Bonds7

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

3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride (PubChem CID 24746819) has the molecular formula C17H24ClN3S and a molecular weight of 337.92 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
PubChem CID24746819
Molecular FormulaC17H24ClN3S
Molecular Weight337.92 g/mol
Exact Mass337.14
IUPAC Name3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
SMILESCc1ccc(CNCCCSc2nc(C)cc(C)n2)cc1.Cl
InChIInChI=1S/C17H23N3S.ClH/c1-13-5-7-16(8-6-13)12-18-9-4-10-21-17-19-14(2)11-15(3)20-17;/h5-8,11,18H,4,9-10,12H2,1-3H3;1H
InChIKeyOOGASYRDPUVTKA-UHFFFAOYSA-N
XLogP4.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.10
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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Related Compounds

2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N-benzyl-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 950649
6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
6-Benzyl-2-(o-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861690
6-Benzyl-2-(m-tolylmethylsulfanyl)pyrimidin-4-amine
CID 46861691
6-Benzyl-2-phenethylsulfanyl-pyrimidin-4-amine
CID 46889064
N-(4,6-Dimethyl-2-pyrimidinyl)-N'-(2-phenylethyl)guanidine
CID 252116
N2,N4-dibenzyl-6-methyl-pyrimidine-2,4-diamine
CID 697225
6-Benzyl-2-[(4-tert-butylbenzyl)sulfanyl]pyrimidin-4-amine
CID 46889012
6-Benzyl-2-(benzylsulfanyl)pyrimidin-4-amine
CID 46889062
6-Benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
CID 46889090

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride (CID 24746819) is 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride is Cc1ccc(CNCCCSc2nc(C)cc(C)n2)cc1.Cl.
What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
The InChIKey is OOGASYRDPUVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.ClH/c1-13-5-7-16(8-6-13)12-18-9-4-10-21-17-19-14(2)11-15(3)20-17;/h5-8,11,18H,4,9-10,12H2,1-3H3;1H.
What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride?
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride has a molecular weight of 337.92 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 24746819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).