2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)

C75H64Br2N16O7 — CID 157499068

IUPAC2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)
SMILESCC(c1ccccc1)n1c(=O)oc2ccc(Br)cc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.Nc1cc(Br)ccc1O
InChIInChI=1S/2C27H23N7O2.C15H12BrNO2.C6H6BrNO/c2*1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18;1-10(11-5-3-2-4-6-11)17-13-9-12(16)7-8-14(13)19-15(17)18;7-4-1-2-6(9)5(8)3-4/h2*5-16H,4H2,1-3H3;2-10H,1H3;1-3,9H,8H2
InChIKeyBYENJMSFJGQALS-UHFFFAOYSA-N
MW1461.25 g/mol
LogP15.29
Rot. Bonds12

About 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)

2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one) (PubChem CID 157499068) has the molecular formula C75H64Br2N16O7 and a molecular weight of 1461.25 g/mol. Its IUPAC name is 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one).

Molecular Properties

Compound Name2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)
PubChem CID157499068
Molecular FormulaC75H64Br2N16O7
Molecular Weight1461.25 g/mol
Exact Mass1458.35
IUPAC Name2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)
SMILESCC(c1ccccc1)n1c(=O)oc2ccc(Br)cc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.Nc1cc(Br)ccc1O
InChIInChI=1S/2C27H23N7O2.C15H12BrNO2.C6H6BrNO/c2*1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18;1-10(11-5-3-2-4-6-11)17-13-9-12(16)7-8-14(13)19-15(17)18;7-4-1-2-6(9)5(8)3-4/h2*5-16H,4H2,1-3H3;2-10H,1H3;1-3,9H,8H2
InChIKeyBYENJMSFJGQALS-UHFFFAOYSA-N
XLogP15.29
TPSA290.43 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.25
LogP ≤ 515.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)?
The IUPAC name of 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one) (CID 157499068) is 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one).
What is the SMILES notation for 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)?
The canonical SMILES for 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one) is CC(c1ccccc1)n1c(=O)oc2ccc(Br)cc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.Nc1cc(Br)ccc1O.
What is the InChIKey of 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)?
The InChIKey is BYENJMSFJGQALS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H23N7O2.C15H12BrNO2.C6H6BrNO/c2*1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18;1-10(11-5-3-2-4-6-11)17-13-9-12(16)7-8-14(13)19-15(17)18;7-4-1-2-6(9)5(8)3-4/h2*5-16H,4H2,1-3H3;2-10H,1H3;1-3,9H,8H2.
What are the key properties of 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one)?
2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one) has a molecular weight of 1461.25 g/mol, XLogP of 15.29, 12 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromophenol;5-bromo-3-(1-phenylethyl)-1,3-benzoxazol-2-one;bis(5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one) is sourced from PubChem (CID 157499068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).