2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol

C17H14BrN3O — CID 1067776

IUPAC2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2ccc(Br)cc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H14BrN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(14)22/h2-10,22H,1H3,(H,19,20,21)
InChIKeyITTBNSBANZGQEU-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.66
Rot. Bonds3

About 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol

2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol (PubChem CID 1067776) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol
PubChem CID1067776
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol
SMILESCc1cc(Nc2ccc(Br)cc2)nc(-c2ccccc2O)n1
InChIInChI=1S/C17H14BrN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(14)22/h2-10,22H,1H3,(H,19,20,21)
InChIKeyITTBNSBANZGQEU-UHFFFAOYSA-N
XLogP4.66
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol (CID 1067776) is 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol is Cc1cc(Nc2ccc(Br)cc2)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol?
The InChIKey is ITTBNSBANZGQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(14)22/h2-10,22H,1H3,(H,19,20,21).
What are the key properties of 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol?
2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol has a molecular weight of 356.22 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromoanilino)-6-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 1067776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).