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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ketanserin
CID 3822
4-((1-Methyl-2,4-dioxo-6-(3-phenylprop-1-YN-1-YL)-1,4-dihydroquinazolin-3(2H)-YL)methyl)benzoic acid
CID 10224181
2-(4-(dimethylamino)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 3157451
2,3-Dihydro-2-(3-methylphenyl)-4(1H)-quinazolinone
CID 292559
5-Fluoro-1-[4-(4-phenyl-3,6-dihydropyridin-1(2H)-YL)butyl]quinazoline-2,4(1H,3H)-dione
CID 448890
2-(4-Phenylphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
CID 4793207
3-(4-(4-(4-Fluorobenzoyl)-1-piperidinyl)butyl)-2,4(1H,3H)-quinazolinedione
CID 65652
1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-[2,2,2-Tris(Fluoranyl)ethyl]piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione
CID 122391207
1-[[4-Fluoranyl-3-[(3r)-3-Methyl-4-Propyl-Piperazin-1-Yl]carbonyl-Phenyl]methyl]quinazoline-2,4-Dione
CID 122706712
3-(4-Methylphenyl)-2-(1-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4052597
Parp-1/2-IN-1
CID 130292366
1-[[4-fluoro-3-[(3R)-3-methyl-4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
CID 130292391

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).