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

C16H20Cl2FN3S — CID 17123420

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2c(F)cccc2Cl)n1.Cl
InChIInChI=1S/C16H19ClFN3S.ClH/c1-11-9-12(2)21-16(20-11)22-8-4-7-19-10-13-14(17)5-3-6-15(13)18;/h3,5-6,9,19H,4,7-8,10H2,1-2H3;1H
InChIKeyBHLPRRNXJUCYAF-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.58
Rot. Bonds7

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

N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17123420) has the molecular formula C16H20Cl2FN3S and a molecular weight of 376.33 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17123420
Molecular FormulaC16H20Cl2FN3S
Molecular Weight376.33 g/mol
Exact Mass375.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2c(F)cccc2Cl)n1.Cl
InChIInChI=1S/C16H19ClFN3S.ClH/c1-11-9-12(2)21-16(20-11)22-8-4-7-19-10-13-14(17)5-3-6-15(13)18;/h3,5-6,9,19H,4,7-8,10H2,1-2H3;1H
InChIKeyBHLPRRNXJUCYAF-UHFFFAOYSA-N
XLogP4.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.58
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-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,4-difluorophenyl)-6-methylpyrimidin-4-amine
CID 2730606
2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
(4-Chloro-benzyl)-(4,6-dimethyl-pyrimidin-2-yl)-amine
CID 2968165
(3-Chloro-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 23724405
2-[(3,4-dichlorobenzyl)sulfanyl]-N-methyl-6-[(methylsulfanyl)methyl]-4-pyrimidinamine
CID 1475530
2-[(2,4-dichlorobenzyl)sulfanyl]-N-methyl-6-[(methylsulfanyl)methyl]-4-pyrimidinamine
CID 1475538
N-{2-[(2-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinyl}-N-methylamine
CID 1484731
N-{2-[(2-chlorobenzyl)sulfanyl]-5,6,7,8-tetrahydro-4-quinazolinyl}-N,N-dimethylamine
CID 1488847
N-[2-(4-chlorophenyl)ethyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 4360584
(2,6-Dichloro-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123330
Benzyl-[3-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 24746811
2-(2-Chloro-6-fluoro-phenyl)-3-(5-ethyl-4,6-dimethyl-pyrimidin-2-yl)thiazolidin-4-one
CID 44187556

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (CID 17123420) is N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is Cc1cc(C)nc(SCCCNCc2c(F)cccc2Cl)n1.Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is BHLPRRNXJUCYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3S.ClH/c1-11-9-12(2)21-16(20-11)22-8-4-7-19-10-13-14(17)5-3-6-15(13)18;/h3,5-6,9,19H,4,7-8,10H2,1-2H3;1H.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 376.33 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).