2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol

C23H17BrClN3O2 — CID 135652265

IUPAC2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol
SMILESNc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3cccc(Cl)c3)cc2O)n1
InChIInChI=1S/C23H17BrClN3O2/c24-16-6-4-15(5-7-16)20-12-27-23(26)28-22(20)19-9-8-18(11-21(19)29)30-13-14-2-1-3-17(25)10-14/h1-12,29H,13H2,(H2,26,27,28)
InChIKeyOEBKWQVPNUIESR-UHFFFAOYSA-N
MW482.77 g/mol
LogP6.09
Rot. Bonds5

About 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol

2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol (PubChem CID 135652265) has the molecular formula C23H17BrClN3O2 and a molecular weight of 482.77 g/mol. Its IUPAC name is 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol
PubChem CID135652265
Molecular FormulaC23H17BrClN3O2
Molecular Weight482.77 g/mol
Exact Mass481.02
IUPAC Name2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol
SMILESNc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3cccc(Cl)c3)cc2O)n1
InChIInChI=1S/C23H17BrClN3O2/c24-16-6-4-15(5-7-16)20-12-27-23(26)28-22(20)19-9-8-18(11-21(19)29)30-13-14-2-1-3-17(25)10-14/h1-12,29H,13H2,(H2,26,27,28)
InChIKeyOEBKWQVPNUIESR-UHFFFAOYSA-N
XLogP6.09
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol?
The IUPAC name of 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol (CID 135652265) is 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol.
What is the SMILES notation for 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol?
The canonical SMILES for 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol is Nc1ncc(-c2ccc(Br)cc2)c(-c2ccc(OCc3cccc(Cl)c3)cc2O)n1.
What is the InChIKey of 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol?
The InChIKey is OEBKWQVPNUIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O2/c24-16-6-4-15(5-7-16)20-12-27-23(26)28-22(20)19-9-8-18(11-21(19)29)30-13-14-2-1-3-17(25)10-14/h1-12,29H,13H2,(H2,26,27,28).
What are the key properties of 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol?
2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol has a molecular weight of 482.77 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(4-bromophenyl)pyrimidin-4-yl]-5-[(3-chlorophenyl)methoxy]phenol is sourced from PubChem (CID 135652265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).