(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine

C9H13N3 — CID 15860334

IUPAC(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
SMILESCNCC/C=C/c1cncnc1
InChIInChI=1S/C9H13N3/c1-10-5-3-2-4-9-6-11-8-12-7-9/h2,4,6-8,10H,3,5H2,1H3/b4-2+
InChIKeyXBTZRFSIPNDBPJ-DUXPYHPUSA-N
MW163.22 g/mol
LogP1.10
Rot. Bonds4

About (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine

(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine (PubChem CID 15860334) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
PubChem CID15860334
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine
SMILESCNCC/C=C/c1cncnc1
InChIInChI=1S/C9H13N3/c1-10-5-3-2-4-9-6-11-8-12-7-9/h2,4,6-8,10H,3,5H2,1H3/b4-2+
InChIKeyXBTZRFSIPNDBPJ-DUXPYHPUSA-N
XLogP1.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine?
The IUPAC name of (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine (CID 15860334) is (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine.
What is the SMILES notation for (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine?
The canonical SMILES for (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine is CNCC/C=C/c1cncnc1.
What is the InChIKey of (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine?
The InChIKey is XBTZRFSIPNDBPJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H13N3/c1-10-5-3-2-4-9-6-11-8-12-7-9/h2,4,6-8,10H,3,5H2,1H3/b4-2+.
What are the key properties of (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine?
(E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-pyrimidin-5-ylbut-3-en-1-amine is sourced from PubChem (CID 15860334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).