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

C13H21N3O — CID 102951995

IUPAC1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1cc(OC)ncn1
InChIInChI=1S/C13H21N3O/c1-5-6-14-11(7-10(2)3)12-8-13(17-4)16-9-15-12/h8-9,11,14H,2,5-7H2,1,3-4H3
InChIKeyKHKMIHQQIWVJTJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.49
Rot. Bonds7

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

1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 102951995) 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-3-en-1-amine.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID102951995
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1cc(OC)ncn1
InChIInChI=1S/C13H21N3O/c1-5-6-14-11(7-10(2)3)12-8-13(17-4)16-9-15-12/h8-9,11,14H,2,5-7H2,1,3-4H3
InChIKeyKHKMIHQQIWVJTJ-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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-3-en-1-amine?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine (CID 102951995) is 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1cc(OC)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is KHKMIHQQIWVJTJ-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/h8-9,11,14H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine?
1-(6-methoxypyrimidin-4-yl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.49, 7 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-3-en-1-amine is sourced from PubChem (CID 102951995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).