6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one

C23H15Br4N5O3 — CID 135812565

IUPAC6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)Cc2ccco2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C23H15Br4N5O3/c24-11-4-14-20(16(26)6-11)28-18(30-22(14)33)9-32(8-13-2-1-3-35-13)10-19-29-21-15(23(34)31-19)5-12(25)7-17(21)27/h1-7H,8-10H2,(H,28,30,33)(H,29,31,34)
InChIKeyQOOIFFDOYWZXTJ-UHFFFAOYSA-N
MW729.02 g/mol
LogP6.01
Rot. Bonds6

About 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one

6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one (PubChem CID 135812565) has the molecular formula C23H15Br4N5O3 and a molecular weight of 729.02 g/mol. Its IUPAC name is 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
PubChem CID135812565
Molecular FormulaC23H15Br4N5O3
Molecular Weight729.02 g/mol
Exact Mass724.79
IUPAC Name6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)Cc2ccco2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C23H15Br4N5O3/c24-11-4-14-20(16(26)6-11)28-18(30-22(14)33)9-32(8-13-2-1-3-35-13)10-19-29-21-15(23(34)31-19)5-12(25)7-17(21)27/h1-7H,8-10H2,(H,28,30,33)(H,29,31,34)
InChIKeyQOOIFFDOYWZXTJ-UHFFFAOYSA-N
XLogP6.01
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.02
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one (CID 135812565) is 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN(Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)Cc2ccco2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one?
The InChIKey is QOOIFFDOYWZXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br4N5O3/c24-11-4-14-20(16(26)6-11)28-18(30-22(14)33)9-32(8-13-2-1-3-35-13)10-19-29-21-15(23(34)31-19)5-12(25)7-17(21)27/h1-7H,8-10H2,(H,28,30,33)(H,29,31,34).
What are the key properties of 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one has a molecular weight of 729.02 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135812565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).