1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine

C12H21N5 — CID 86781285

IUPAC1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine
SMILESCCNC(=NCCc1ncc(C)cn1)NCC
InChIInChI=1S/C12H21N5/c1-4-13-12(14-5-2)15-7-6-11-16-8-10(3)9-17-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyWEIMSTDWYMCBQC-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.90
Rot. Bonds5

About 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine

1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine (PubChem CID 86781285) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine
PubChem CID86781285
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine
SMILESCCNC(=NCCc1ncc(C)cn1)NCC
InChIInChI=1S/C12H21N5/c1-4-13-12(14-5-2)15-7-6-11-16-8-10(3)9-17-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15)
InChIKeyWEIMSTDWYMCBQC-UHFFFAOYSA-N
XLogP0.90
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine (CID 86781285) is 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine is CCNC(=NCCc1ncc(C)cn1)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine?
The InChIKey is WEIMSTDWYMCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-4-13-12(14-5-2)15-7-6-11-16-8-10(3)9-17-11/h8-9H,4-7H2,1-3H3,(H2,13,14,15).
What are the key properties of 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine?
1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine has a molecular weight of 235.33 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(5-methylpyrimidin-2-yl)ethyl]guanidine is sourced from PubChem (CID 86781285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).