4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one

C15H14F2N2O — CID 175986854

IUPAC4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(F)(F)C1(C#CC2CC2)NC(=O)Nc2ccccc21
InChIInChI=1S/C15H14F2N2O/c1-14(16,17)15(9-8-10-6-7-10)11-4-2-3-5-12(11)18-13(20)19-15/h2-5,10H,6-7H2,1H3,(H2,18,19,20)
InChIKeyMPYJKEKSFPPLFU-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.09
Rot. Bonds1

About 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one

4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 175986854) has the molecular formula C15H14F2N2O and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
PubChem CID175986854
Molecular FormulaC15H14F2N2O
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
SMILESCC(F)(F)C1(C#CC2CC2)NC(=O)Nc2ccccc21
InChIInChI=1S/C15H14F2N2O/c1-14(16,17)15(9-8-10-6-7-10)11-4-2-3-5-12(11)18-13(20)19-15/h2-5,10H,6-7H2,1H3,(H2,18,19,20)
InChIKeyMPYJKEKSFPPLFU-UHFFFAOYSA-N
XLogP3.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one (CID 175986854) is 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one is CC(F)(F)C1(C#CC2CC2)NC(=O)Nc2ccccc21.
What is the InChIKey of 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is MPYJKEKSFPPLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O/c1-14(16,17)15(9-8-10-6-7-10)11-4-2-3-5-12(11)18-13(20)19-15/h2-5,10H,6-7H2,1H3,(H2,18,19,20).
What are the key properties of 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one?
4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 276.29 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 175986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).