1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine

C13H21N3O — CID 102952237

IUPAC1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(OC)ncn1
InChIInChI=1S/C13H21N3O/c1-5-6-14-11(7-10(2)3)12-8-13(17-4)16-9-15-12/h7-9,11,14H,5-6H2,1-4H3
InChIKeyKYNOQHVUPZSUAA-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds6

About 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine

1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 102952237) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID102952237
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1cc(OC)ncn1
InChIInChI=1S/C13H21N3O/c1-5-6-14-11(7-10(2)3)12-8-13(17-4)16-9-15-12/h7-9,11,14H,5-6H2,1-4H3
InChIKeyKYNOQHVUPZSUAA-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine (CID 102952237) is 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)c1cc(OC)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is KYNOQHVUPZSUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-5-6-14-11(7-10(2)3)12-8-13(17-4)16-9-15-12/h7-9,11,14H,5-6H2,1-4H3.
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine?
1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 102952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).