3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione

C25H19FN2O2 — CID 10250253

IUPAC3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C25H19FN2O2/c1-27-23-14-13-19(10-5-9-18-7-3-2-4-8-18)16-22(23)24(29)28(25(27)30)17-20-11-6-12-21(26)15-20/h2-4,6-8,11-16H,9,17H2,1H3
InChIKeyPUDLQPNXFHSGSQ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.48
Rot. Bonds3

About 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione

3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione (PubChem CID 10250253) has the molecular formula C25H19FN2O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
PubChem CID10250253
Molecular FormulaC25H19FN2O2
Molecular Weight398.44 g/mol
Exact Mass398.14
IUPAC Name3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C25H19FN2O2/c1-27-23-14-13-19(10-5-9-18-7-3-2-4-8-18)16-22(23)24(29)28(25(27)30)17-20-11-6-12-21(26)15-20/h2-4,6-8,11-16H,9,17H2,1H3
InChIKeyPUDLQPNXFHSGSQ-UHFFFAOYSA-N
XLogP3.48
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione (CID 10250253) is 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione is Cn1c(=O)n(Cc2cccc(F)c2)c(=O)c2cc(C#CCc3ccccc3)ccc21.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The InChIKey is PUDLQPNXFHSGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2/c1-27-23-14-13-19(10-5-9-18-7-3-2-4-8-18)16-22(23)24(29)28(25(27)30)17-20-11-6-12-21(26)15-20/h2-4,6-8,11-16H,9,17H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione has a molecular weight of 398.44 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione is sourced from PubChem (CID 10250253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).