5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine

C13H22N4 — CID 134232433

IUPAC5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine
SMILESC=CCC(CC)CCNCc1cnc(N)nc1
InChIInChI=1S/C13H22N4/c1-3-5-11(4-2)6-7-15-8-12-9-16-13(14)17-10-12/h3,9-11,15H,1,4-8H2,2H3,(H2,14,16,17)
InChIKeyPYXCSUUFLLCRJK-UHFFFAOYSA-N
MW234.35 g/mol
LogP2.14
Rot. Bonds8

About 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine

5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine (PubChem CID 134232433) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine
PubChem CID134232433
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine
SMILESC=CCC(CC)CCNCc1cnc(N)nc1
InChIInChI=1S/C13H22N4/c1-3-5-11(4-2)6-7-15-8-12-9-16-13(14)17-10-12/h3,9-11,15H,1,4-8H2,2H3,(H2,14,16,17)
InChIKeyPYXCSUUFLLCRJK-UHFFFAOYSA-N
XLogP2.14
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine?
The IUPAC name of 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine (CID 134232433) is 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine is C=CCC(CC)CCNCc1cnc(N)nc1.
What is the InChIKey of 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine?
The InChIKey is PYXCSUUFLLCRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-3-5-11(4-2)6-7-15-8-12-9-16-13(14)17-10-12/h3,9-11,15H,1,4-8H2,2H3,(H2,14,16,17).
What are the key properties of 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine?
5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine has a molecular weight of 234.35 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethylhex-5-enylamino)methyl]pyrimidin-2-amine is sourced from PubChem (CID 134232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).