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

C16H21BrClN3S — CID 17123422

IUPACN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.Cl
InChIInChI=1S/C16H20BrN3S.ClH/c1-12-10-13(2)20-16(19-12)21-9-3-8-18-11-14-4-6-15(17)7-5-14;/h4-7,10,18H,3,8-9,11H2,1-2H3;1H
InChIKeyQKEFFLMPZIFZMS-UHFFFAOYSA-N
MW402.79 g/mol
LogP4.55
Rot. Bonds7

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

N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (PubChem CID 17123422) has the molecular formula C16H21BrClN3S and a molecular weight of 402.79 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
PubChem CID17123422
Molecular FormulaC16H21BrClN3S
Molecular Weight402.79 g/mol
Exact Mass401.03
IUPAC NameN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride
SMILESCc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.Cl
InChIInChI=1S/C16H20BrN3S.ClH/c1-12-10-13(2)20-16(19-12)21-9-3-8-18-11-14-4-6-15(17)7-5-14;/h4-7,10,18H,3,8-9,11H2,1-2H3;1H
InChIKeyQKEFFLMPZIFZMS-UHFFFAOYSA-N
XLogP4.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 54.55
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-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride (CID 17123422) is N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is Cc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.Cl.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
The InChIKey is QKEFFLMPZIFZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S.ClH/c1-12-10-13(2)20-16(19-12)21-9-3-8-18-11-14-4-6-15(17)7-5-14;/h4-7,10,18H,3,8-9,11H2,1-2H3;1H.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride?
N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride has a molecular weight of 402.79 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine;hydrochloride is sourced from PubChem (CID 17123422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).