N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C17H27IN4 — CID 111109738

IUPACN-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCC1CCN(c2ccc(CNC3=NCCCN3)cc2)CC1.I
InChIInChI=1S/C17H26N4.HI/c1-14-7-11-21(12-8-14)16-5-3-15(4-6-16)13-20-17-18-9-2-10-19-17;/h3-6,14H,2,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyDWIIRJRXFYETKP-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.98
Rot. Bonds3

About N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 111109738) has the molecular formula C17H27IN4 and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID111109738
Molecular FormulaC17H27IN4
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC NameN-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESCC1CCN(c2ccc(CNC3=NCCCN3)cc2)CC1.I
InChIInChI=1S/C17H26N4.HI/c1-14-7-11-21(12-8-14)16-5-3-15(4-6-16)13-20-17-18-9-2-10-19-17;/h3-6,14H,2,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyDWIIRJRXFYETKP-UHFFFAOYSA-N
XLogP2.98
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide 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-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 111109738) is N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is CC1CCN(c2ccc(CNC3=NCCCN3)cc2)CC1.I.
What is the InChIKey of N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is DWIIRJRXFYETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.HI/c1-14-7-11-21(12-8-14)16-5-3-15(4-6-16)13-20-17-18-9-2-10-19-17;/h3-6,14H,2,7-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 414.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 111109738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).