N-benzyl-6-but-2-ynoxypyrimidin-4-amine

C15H15N3O — CID 22599789

IUPACN-benzyl-6-but-2-ynoxypyrimidin-4-amine
SMILESCC#CCOc1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C15H15N3O/c1-2-3-9-19-15-10-14(17-12-18-15)16-11-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1H3,(H,16,17,18)
InChIKeyLGFHZPAXXXLIOZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.49
Rot. Bonds5

About N-benzyl-6-but-2-ynoxypyrimidin-4-amine

N-benzyl-6-but-2-ynoxypyrimidin-4-amine (PubChem CID 22599789) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is N-benzyl-6-but-2-ynoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-but-2-ynoxypyrimidin-4-amine
PubChem CID22599789
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC NameN-benzyl-6-but-2-ynoxypyrimidin-4-amine
SMILESCC#CCOc1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C15H15N3O/c1-2-3-9-19-15-10-14(17-12-18-15)16-11-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1H3,(H,16,17,18)
InChIKeyLGFHZPAXXXLIOZ-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-but-2-ynoxypyrimidin-4-amine?
The IUPAC name of N-benzyl-6-but-2-ynoxypyrimidin-4-amine (CID 22599789) is N-benzyl-6-but-2-ynoxypyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-but-2-ynoxypyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-but-2-ynoxypyrimidin-4-amine is CC#CCOc1cc(NCc2ccccc2)ncn1.
What is the InChIKey of N-benzyl-6-but-2-ynoxypyrimidin-4-amine?
The InChIKey is LGFHZPAXXXLIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-3-9-19-15-10-14(17-12-18-15)16-11-13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1H3,(H,16,17,18).
What are the key properties of N-benzyl-6-but-2-ynoxypyrimidin-4-amine?
N-benzyl-6-but-2-ynoxypyrimidin-4-amine has a molecular weight of 253.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-but-2-ynoxypyrimidin-4-amine is sourced from PubChem (CID 22599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).