6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine

C12H19N3O — CID 80872166

IUPAC6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine
SMILESC/C=C/COc1ncnc(NCC)c1CC
InChIInChI=1S/C12H19N3O/c1-4-7-8-16-12-10(5-2)11(13-6-3)14-9-15-12/h4,7,9H,5-6,8H2,1-3H3,(H,13,14,15)/b7-4+
InChIKeyKLSGETGWWFWFPC-QPJJXVBHSA-N
MW221.30 g/mol
LogP2.43
Rot. Bonds6

About 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine

6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine (PubChem CID 80872166) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine
PubChem CID80872166
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine
SMILESC/C=C/COc1ncnc(NCC)c1CC
InChIInChI=1S/C12H19N3O/c1-4-7-8-16-12-10(5-2)11(13-6-3)14-9-15-12/h4,7,9H,5-6,8H2,1-3H3,(H,13,14,15)/b7-4+
InChIKeyKLSGETGWWFWFPC-QPJJXVBHSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,5-diethyl-6-heptoxypyrimidin-4-amine
CID 80862239
6-(cyclopentylmethoxy)-N,5-diethylpyrimidin-4-amine
CID 80877477
N,5-diethyl-6-[2-(2-methoxyethoxy)ethoxy]pyrimidin-4-amine
CID 104568314
6-(2-cyclopropylethoxy)-N,5-diethylpyrimidin-4-amine
CID 106207529
6-ethoxy-N-ethyl-5-propylpyrimidin-4-amine
CID 80858401
6-[(2-bromophenyl)methoxy]-N,5-diethylpyrimidin-4-amine
CID 82825929
N,5-diethyl-6-(2,4,5-trichlorophenoxy)pyrimidin-4-amine
CID 80865608
6-(3,5-dichlorophenoxy)-N,5-diethylpyrimidin-4-amine
CID 80875890
N,5-diethyl-6-(oxolan-2-ylmethoxy)pyrimidin-4-amine
CID 80860410
N,5-diethyl-6-(4-methylsulfanylphenoxy)pyrimidin-4-amine
CID 80878962
N,5-diethyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrimidin-4-amine
CID 106598749
N,5-diethyl-6-(4-propylphenoxy)pyrimidin-4-amine
CID 80879453

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine?
The IUPAC name of 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine (CID 80872166) is 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine?
The canonical SMILES for 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine is C/C=C/COc1ncnc(NCC)c1CC.
What is the InChIKey of 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine?
The InChIKey is KLSGETGWWFWFPC-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-7-8-16-12-10(5-2)11(13-6-3)14-9-15-12/h4,7,9H,5-6,8H2,1-3H3,(H,13,14,15)/b7-4+.
What are the key properties of 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine?
6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine has a molecular weight of 221.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-N,5-diethylpyrimidin-4-amine is sourced from PubChem (CID 80872166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).