3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine

C9H13N3 — CID 79178492

IUPAC3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ncccn1
InChIInChI=1S/C9H13N3/c1-7(2)6-8(10)9-11-4-3-5-12-9/h3-5,8H,1,6,10H2,2H3
InChIKeyMSQWBKIFWMIBLV-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.44
Rot. Bonds3

About 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine

3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine (PubChem CID 79178492) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine
PubChem CID79178492
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ncccn1
InChIInChI=1S/C9H13N3/c1-7(2)6-8(10)9-11-4-3-5-12-9/h3-5,8H,1,6,10H2,2H3
InChIKeyMSQWBKIFWMIBLV-UHFFFAOYSA-N
XLogP1.44
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine?
The IUPAC name of 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine (CID 79178492) is 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine.
What is the SMILES notation for 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine?
The canonical SMILES for 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine is C=C(C)CC(N)c1ncccn1.
What is the InChIKey of 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine?
The InChIKey is MSQWBKIFWMIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7(2)6-8(10)9-11-4-3-5-12-9/h3-5,8H,1,6,10H2,2H3.
What are the key properties of 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine?
3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine has a molecular weight of 163.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrimidin-2-ylbut-3-en-1-amine is sourced from PubChem (CID 79178492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).