3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione

C17H12BrF3N2O3 — CID 118499661

IUPAC3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(OC(F)F)c(F)cc21
InChIInChI=1S/C17H12BrF3N2O3/c1-22-13-7-12(19)14(26-16(20)21)6-11(13)15(24)23(17(22)25)8-9-2-4-10(18)5-3-9/h2-7,16H,8H2,1H3
InChIKeyUNHUDMHKZCPVDQ-UHFFFAOYSA-N
MW429.19 g/mol
LogP3.25
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione

3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione (PubChem CID 118499661) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione
PubChem CID118499661
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione
SMILESCn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(OC(F)F)c(F)cc21
InChIInChI=1S/C17H12BrF3N2O3/c1-22-13-7-12(19)14(26-16(20)21)6-11(13)15(24)23(17(22)25)8-9-2-4-10(18)5-3-9/h2-7,16H,8H2,1H3
InChIKeyUNHUDMHKZCPVDQ-UHFFFAOYSA-N
XLogP3.25
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione?
The IUPAC name of 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione (CID 118499661) is 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione is Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2cc(OC(F)F)c(F)cc21.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione?
The InChIKey is UNHUDMHKZCPVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-22-13-7-12(19)14(26-16(20)21)6-11(13)15(24)23(17(22)25)8-9-2-4-10(18)5-3-9/h2-7,16H,8H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione?
3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione has a molecular weight of 429.19 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-6-(difluoromethoxy)-7-fluoro-1-methylquinazoline-2,4-dione is sourced from PubChem (CID 118499661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).