2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol

C16H12BrClN4O — CID 135436655

IUPAC2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol
SMILESNc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C16H12BrClN4O/c17-9-1-6-14(23)12(7-9)13-8-15(22-16(19)21-13)20-11-4-2-10(18)3-5-11/h1-8,23H,(H3,19,20,21,22)
InChIKeyMYFFHPXKSOKBKL-UHFFFAOYSA-N
MW391.66 g/mol
LogP4.59
Rot. Bonds3

About 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol

2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol (PubChem CID 135436655) has the molecular formula C16H12BrClN4O and a molecular weight of 391.66 g/mol. Its IUPAC name is 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol.

Molecular Properties

Compound Name2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol
PubChem CID135436655
Molecular FormulaC16H12BrClN4O
Molecular Weight391.66 g/mol
Exact Mass389.99
IUPAC Name2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol
SMILESNc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C16H12BrClN4O/c17-9-1-6-14(23)12(7-9)13-8-15(22-16(19)21-13)20-11-4-2-10(18)3-5-11/h1-8,23H,(H3,19,20,21,22)
InChIKeyMYFFHPXKSOKBKL-UHFFFAOYSA-N
XLogP4.59
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.66
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol?
The IUPAC name of 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol (CID 135436655) is 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol.
What is the SMILES notation for 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol?
The canonical SMILES for 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol is Nc1nc(Nc2ccc(Cl)cc2)cc(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol?
The InChIKey is MYFFHPXKSOKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN4O/c17-9-1-6-14(23)12(7-9)13-8-15(22-16(19)21-13)20-11-4-2-10(18)3-5-11/h1-8,23H,(H3,19,20,21,22).
What are the key properties of 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol?
2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol has a molecular weight of 391.66 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(4-chloroanilino)pyrimidin-4-yl]-4-bromophenol is sourced from PubChem (CID 135436655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).