N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine

C18H23N3O — CID 46986475

IUPACN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine
SMILESC=C(C)COc1cccc(CN(C)C(C)c2ccncn2)c1
InChIInChI=1S/C18H23N3O/c1-14(2)12-22-17-7-5-6-16(10-17)11-21(4)15(3)18-8-9-19-13-20-18/h5-10,13,15H,1,11-12H2,2-4H3
InChIKeyRVBIZBHERXRUSF-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.62
Rot. Bonds7

About N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine

N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine (PubChem CID 46986475) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine
PubChem CID46986475
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC NameN-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine
SMILESC=C(C)COc1cccc(CN(C)C(C)c2ccncn2)c1
InChIInChI=1S/C18H23N3O/c1-14(2)12-22-17-7-5-6-16(10-17)11-21(4)15(3)18-8-9-19-13-20-18/h5-10,13,15H,1,11-12H2,2-4H3
InChIKeyRVBIZBHERXRUSF-UHFFFAOYSA-N
XLogP3.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
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-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The IUPAC name of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine (CID 46986475) is N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The canonical SMILES for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine is C=C(C)COc1cccc(CN(C)C(C)c2ccncn2)c1.
What is the InChIKey of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine?
The InChIKey is RVBIZBHERXRUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14(2)12-22-17-7-5-6-16(10-17)11-21(4)15(3)18-8-9-19-13-20-18/h5-10,13,15H,1,11-12H2,2-4H3.
What are the key properties of N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine?
N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine has a molecular weight of 297.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 46986475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).