4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione

C21H17BrF2N2O2 — CID 86732322

IUPAC4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)F)c1
InChIInChI=1S/C21H17BrF2N2O2/c22-14-9-7-12(8-10-14)19-18-16(5-2-6-17(18)27)26(21(28)25-19)15-4-1-3-13(11-15)20(23)24/h1,3-4,7-11,19-20H,2,5-6H2,(H,25,28)
InChIKeyKCFCPCYABDCZMB-UHFFFAOYSA-N
MW447.28 g/mol
LogP5.66
Rot. Bonds3

About 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione

4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione (PubChem CID 86732322) has the molecular formula C21H17BrF2N2O2 and a molecular weight of 447.28 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
PubChem CID86732322
Molecular FormulaC21H17BrF2N2O2
Molecular Weight447.28 g/mol
Exact Mass446.04
IUPAC Name4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione
SMILESO=C1CCCC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)F)c1
InChIInChI=1S/C21H17BrF2N2O2/c22-14-9-7-12(8-10-14)19-18-16(5-2-6-17(18)27)26(21(28)25-19)15-4-1-3-13(11-15)20(23)24/h1,3-4,7-11,19-20H,2,5-6H2,(H,25,28)
InChIKeyKCFCPCYABDCZMB-UHFFFAOYSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.28
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The IUPAC name of 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione (CID 86732322) is 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione.
What is the SMILES notation for 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The canonical SMILES for 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione is O=C1CCCC2=C1C(c1ccc(Br)cc1)NC(=O)N2c1cccc(C(F)F)c1.
What is the InChIKey of 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
The InChIKey is KCFCPCYABDCZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N2O2/c22-14-9-7-12(8-10-14)19-18-16(5-2-6-17(18)27)26(21(28)25-19)15-4-1-3-13(11-15)20(23)24/h1,3-4,7-11,19-20H,2,5-6H2,(H,25,28).
What are the key properties of 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione?
4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione has a molecular weight of 447.28 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[3-(difluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinazoline-2,5-dione is sourced from PubChem (CID 86732322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).