N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine

C12H19N3O — CID 102951456

IUPACN-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)c1cc(OC)ncn1
InChIInChI=1S/C12H19N3O/c1-5-13-10(6-9(2)3)11-7-12(16-4)15-8-14-11/h7-8,10,13H,2,5-6H2,1,3-4H3
InChIKeyHKKGOTGSLXDTNN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.10
Rot. Bonds6

About N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine

N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine (PubChem CID 102951456) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine
PubChem CID102951456
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)c1cc(OC)ncn1
InChIInChI=1S/C12H19N3O/c1-5-13-10(6-9(2)3)11-7-12(16-4)15-8-14-11/h7-8,10,13H,2,5-6H2,1,3-4H3
InChIKeyHKKGOTGSLXDTNN-UHFFFAOYSA-N
XLogP2.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.10
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 N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine?
The IUPAC name of N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine (CID 102951456) is N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine?
The canonical SMILES for N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine is C=C(C)CC(NCC)c1cc(OC)ncn1.
What is the InChIKey of N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine?
The InChIKey is HKKGOTGSLXDTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-5-13-10(6-9(2)3)11-7-12(16-4)15-8-14-11/h7-8,10,13H,2,5-6H2,1,3-4H3.
What are the key properties of N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine?
N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine has a molecular weight of 221.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(6-methoxypyrimidin-4-yl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 102951456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).