6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine

C12H19N3O — CID 80861071

IUPAC6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine
SMILESC=CCCOc1ncnc(NC)c1C(C)C
InChIInChI=1S/C12H19N3O/c1-5-6-7-16-12-10(9(2)3)11(13-4)14-8-15-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14,15)
InChIKeyXBNDAHHUAQRHFA-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.60
Rot. Bonds6

About 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine

6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine (PubChem CID 80861071) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine
PubChem CID80861071
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine
SMILESC=CCCOc1ncnc(NC)c1C(C)C
InChIInChI=1S/C12H19N3O/c1-5-6-7-16-12-10(9(2)3)11(13-4)14-8-15-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14,15)
InChIKeyXBNDAHHUAQRHFA-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-6-(2-methylpropoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80860283
N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82794977
N-methyl-6-(3-phenylpropoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80879887
4-N-(2-methoxyethyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80765370
N-ethyl-6-(3-methylbut-3-enoxy)-5-propan-2-ylpyrimidin-4-amine
CID 114471166
[6-(3,3-dimethylbutoxy)-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 80923447
6-(3,5-dichlorophenoxy)-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80875888
6-(4-bromophenoxy)-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80864200
5-propan-2-yl-6-prop-2-enoxypyrimidin-4-amine
CID 80868547
6-(3,5-dimethylcyclohexyl)oxy-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80878317
N-methyl-5-propan-2-yl-6-(2,3,5-trimethylphenoxy)pyrimidin-4-amine
CID 80874958
6-N-methyl-4-N-(3-methylpentan-2-yl)-5-propan-2-ylpyrimidine-4,6-diamine
CID 80804161

Frequently Asked Questions

What is the IUPAC name of 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine (CID 80861071) is 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine is C=CCCOc1ncnc(NC)c1C(C)C.
What is the InChIKey of 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is XBNDAHHUAQRHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-5-6-7-16-12-10(9(2)3)11(13-4)14-8-15-12/h5,8-9H,1,6-7H2,2-4H3,(H,13,14,15).
What are the key properties of 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine?
6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 221.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80861071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).