7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C26H25BrF3N5O4 — CID 24891864

IUPAC7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H24BrN5O2.C2HF3O2/c25-19-8-6-18(7-9-19)15-30-21-22(26-16-27-23(21)29-10-12-32-13-11-29)28-20(24(30)31)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20H,10-15H2,(H,26,27,28);(H,6,7)
InChIKeyNJZPFIQKDBRAMX-UHFFFAOYSA-N
MW608.42 g/mol
LogP4.28
Rot. Bonds5

About 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891864) has the molecular formula C26H25BrF3N5O4 and a molecular weight of 608.42 g/mol. Its IUPAC name is 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891864
Molecular FormulaC26H25BrF3N5O4
Molecular Weight608.42 g/mol
Exact Mass607.10
IUPAC Name7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1
InChIInChI=1S/C24H24BrN5O2.C2HF3O2/c25-19-8-6-18(7-9-19)15-30-21-22(26-16-27-23(21)29-10-12-32-13-11-29)28-20(24(30)31)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20H,10-15H2,(H,26,27,28);(H,6,7)
InChIKeyNJZPFIQKDBRAMX-UHFFFAOYSA-N
XLogP4.28
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891864) is 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCOCC3)c2N1Cc1ccc(Br)cc1.
What is the InChIKey of 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is NJZPFIQKDBRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2.C2HF3O2/c25-19-8-6-18(7-9-19)15-30-21-22(26-16-27-23(21)29-10-12-32-13-11-29)28-20(24(30)31)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,16,20H,10-15H2,(H,26,27,28);(H,6,7).
What are the key properties of 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 608.42 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-[(4-bromophenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).