N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C15H19N3S — CID 6498216

IUPACN-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C15H19N3S/c1-13-4-6-14(7-5-13)12-16-8-3-11-19-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3
InChIKeyNUEKNLRGQUYUPV-UHFFFAOYSA-N
MW273.41 g/mol
LogP3.06
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498216) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498216
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC NameN-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESCc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C15H19N3S/c1-13-4-6-14(7-5-13)12-16-8-3-11-19-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3
InChIKeyNUEKNLRGQUYUPV-UHFFFAOYSA-N
XLogP3.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498216) is N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is Cc1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is NUEKNLRGQUYUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-13-4-6-14(7-5-13)12-16-8-3-11-19-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 273.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).