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

C25H19BrN2O2 — CID 10139366

IUPAC3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C25H19BrN2O2/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(25(27)30)17-20-10-13-21(26)14-11-20/h2-4,6-7,10-16H,8,17H2,1H3
InChIKeyFMBILMWLDVZGCS-UHFFFAOYSA-N
MW459.34 g/mol
LogP4.11
Rot. Bonds3

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

3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione (PubChem CID 10139366) has the molecular formula C25H19BrN2O2 and a molecular weight of 459.34 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
PubChem CID10139366
Molecular FormulaC25H19BrN2O2
Molecular Weight459.34 g/mol
Exact Mass458.06
IUPAC Name3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21
InChIInChI=1S/C25H19BrN2O2/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(25(27)30)17-20-10-13-21(26)14-11-20/h2-4,6-7,10-16H,8,17H2,1H3
InChIKeyFMBILMWLDVZGCS-UHFFFAOYSA-N
XLogP4.11
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione
CID 10250253
4-[[1-methyl-2,4-dioxo-6-(2-phenylethynyl)quinazolin-3-yl]methyl]benzoic acid
CID 10223270
3-benzyl-1-methyl-6-(3-phenylprop-1-ynyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 59034525
3-[(4-methylphenyl)methyl]-6-(3-phenylprop-1-ynyl)-1,3-benzothiazine-2,4-dione
CID 142844242
3-[(3-bromophenyl)methyl]-6-(dimethylamino)-1-methylquinazoline-2,4-dione
CID 177030637
3-benzyl-1-methyl-6-[3-(4-methylsulfanylphenyl)prop-1-ynyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 10296489
3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione
CID 118499661
3-benzyl-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxoquinazoline-6-carboxamide
CID 10181036
3-[(3-fluorophenyl)methyl]-6-iodo-1-methylquinazoline-2,4-dione
CID 22281876
4-benzyl-7-bromoimidazo[1,2-a]quinazolin-5-one
CID 142161387
3-[(4-bromophenyl)methyl]-6,7-dimethoxy-1-propan-2-ylquinazoline-2,4-dione
CID 118499634
4-[[4-methyl-1-oxo-7-(3-phenylprop-1-ynyl)isoquinolin-2-yl]methyl]benzoic acid
CID 10454067

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione (CID 10139366) is 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione is Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(C#CCc3ccccc3)ccc21.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
The InChIKey is FMBILMWLDVZGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O2/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(25(27)30)17-20-10-13-21(26)14-11-20/h2-4,6-7,10-16H,8,17H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione?
3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione has a molecular weight of 459.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-1-methyl-6-(3-phenylprop-1-ynyl)quinazoline-2,4-dione is sourced from PubChem (CID 10139366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).