N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine

C16H21N3S — CID 63809843

IUPACN-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1nc(C)cc(C)n1
InChIInChI=1S/C16H21N3S/c1-4-9-17-11-14-7-5-6-8-15(14)20-16-18-12(2)10-13(3)19-16/h5-8,10,17H,4,9,11H2,1-3H3
InChIKeyJWULZAMYAILIGS-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.74
Rot. Bonds6

About N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine

N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63809843) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63809843
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1nc(C)cc(C)n1
InChIInChI=1S/C16H21N3S/c1-4-9-17-11-14-7-5-6-8-15(14)20-16-18-12(2)10-13(3)19-16/h5-8,10,17H,4,9,11H2,1-3H3
InChIKeyJWULZAMYAILIGS-UHFFFAOYSA-N
XLogP3.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-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

N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]cyclopropanamine
CID 63807198
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926798
N-[[2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]ethanamine
CID 102926107
1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propan-2-amine
CID 55238730
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[(2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63805494
N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805953
2-[3-methyl-4-(propylaminomethyl)phenyl]sulfanylpyrimidine-4,6-diamine
CID 63814936
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine (CID 63809843) is N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccccc1Sc1nc(C)cc(C)n1.
What is the InChIKey of N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is JWULZAMYAILIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-9-17-11-14-7-5-6-8-15(14)20-16-18-12(2)10-13(3)19-16/h5-8,10,17H,4,9,11H2,1-3H3.
What are the key properties of N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63809843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).