2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one

C18H17N3O — CID 166443866

IUPAC2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one
SMILESCC(C)/C=C/c1cc(=O)c2ccccc2n1-c1ncccn1
InChIInChI=1S/C18H17N3O/c1-13(2)8-9-14-12-17(22)15-6-3-4-7-16(15)21(14)18-19-10-5-11-20-18/h3-13H,1-2H3/b9-8+
InChIKeyKNBWFFRCRXZEBJ-CMDGGOBGSA-N
MW291.35 g/mol
LogP3.45
Rot. Bonds3

About 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one

2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one (PubChem CID 166443866) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one
PubChem CID166443866
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one
SMILESCC(C)/C=C/c1cc(=O)c2ccccc2n1-c1ncccn1
InChIInChI=1S/C18H17N3O/c1-13(2)8-9-14-12-17(22)15-6-3-4-7-16(15)21(14)18-19-10-5-11-20-18/h3-13H,1-2H3/b9-8+
InChIKeyKNBWFFRCRXZEBJ-CMDGGOBGSA-N
XLogP3.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one?
The IUPAC name of 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one (CID 166443866) is 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one.
What is the SMILES notation for 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one?
The canonical SMILES for 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one is CC(C)/C=C/c1cc(=O)c2ccccc2n1-c1ncccn1.
What is the InChIKey of 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one?
The InChIKey is KNBWFFRCRXZEBJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13(2)8-9-14-12-17(22)15-6-3-4-7-16(15)21(14)18-19-10-5-11-20-18/h3-13H,1-2H3/b9-8+.
What are the key properties of 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one?
2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one has a molecular weight of 291.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methylbut-1-enyl]-1-pyrimidin-2-ylquinolin-4-one is sourced from PubChem (CID 166443866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).