N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide

C16H27IN4 — CID 110913651

IUPACN,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide
SMILESCCN(CC)C(CNC1=NCCCN1)c1ccccc1.I
InChIInChI=1S/C16H26N4.HI/c1-3-20(4-2)15(14-9-6-5-7-10-14)13-19-16-17-11-8-12-18-16;/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyAUPJYNBTISLDFY-UHFFFAOYSA-N
MW402.32 g/mol
LogP2.63
Rot. Bonds6

About N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide

N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide (PubChem CID 110913651) has the molecular formula C16H27IN4 and a molecular weight of 402.32 g/mol. Its IUPAC name is N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide
PubChem CID110913651
Molecular FormulaC16H27IN4
Molecular Weight402.32 g/mol
Exact Mass402.13
IUPAC NameN,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide
SMILESCCN(CC)C(CNC1=NCCCN1)c1ccccc1.I
InChIInChI=1S/C16H26N4.HI/c1-3-20(4-2)15(14-9-6-5-7-10-14)13-19-16-17-11-8-12-18-16;/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyAUPJYNBTISLDFY-UHFFFAOYSA-N
XLogP2.63
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide?
The IUPAC name of N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide (CID 110913651) is N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide.
What is the SMILES notation for N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide?
The canonical SMILES for N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide is CCN(CC)C(CNC1=NCCCN1)c1ccccc1.I.
What is the InChIKey of N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide?
The InChIKey is AUPJYNBTISLDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.HI/c1-3-20(4-2)15(14-9-6-5-7-10-14)13-19-16-17-11-8-12-18-16;/h5-7,9-10,15H,3-4,8,11-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide?
N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide has a molecular weight of 402.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-phenyl-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;hydroiodide is sourced from PubChem (CID 110913651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).