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

C16H20BrN3S — CID 6485549

IUPACN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1
InChIInChI=1S/C16H20BrN3S/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
InChIKeyCWQUQPMTPLWLIB-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.13
Rot. Bonds7

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

N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine (PubChem CID 6485549) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
PubChem CID6485549
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC NameN-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1
InChIInChI=1S/C16H20BrN3S/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
InChIKeyCWQUQPMTPLWLIB-UHFFFAOYSA-N
XLogP4.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Benzyl-2-(1-phenylethylsulfanyl)pyrimidin-4-amine
CID 44816741
2-[(4-Bromobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 685202
N-(4-bromobenzyl)-6-methylpyridin-2-amine
CID 975979
2-(4-bromophenyl)-6-methyl-N-(2-methylpropyl)pyrimidin-4-amine
CID 57393996
N-(2-phenylethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2562985
2-[4-(4-Bromo-phenyl)-pyrimidin-2-ylsulfanyl]-N-phenethyl-acetamide
CID 3228906
(4-Bromo-benzyl)-[3-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123422
Benzyl-[3-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 24746811
(4-Bromobenzyl)(4,6-dimethylpyrimidin-2-yl)cyanamide
CID 893782
N-[5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-yl]-2-[(4,6-dimethyl-2-pyrimidinyl)thio]acetamide
CID 1252694
(4-Bromo-benzyl)-[3-(pyrimidin-2-ylsulfanyl)-propyl]-amine
CID 17123326
[3-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-propyl]-(4-methyl-benzyl)-amine
CID 24746819

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine (CID 6485549) is N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine is Cc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
The InChIKey is CWQUQPMTPLWLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S/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.
What are the key properties of N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine?
N-[(4-bromophenyl)methyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropan-1-amine has a molecular weight of 366.33 g/mol, XLogP of 4.13, 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 is sourced from PubChem (CID 6485549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).