2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol

C18H17BrN4O — CID 22048120

IUPAC2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H17BrN4O/c19-16-12-20-18(22-15-8-6-13(7-9-15)10-11-24)23-17(16)21-14-4-2-1-3-5-14/h1-9,12,24H,10-11H2,(H2,20,21,22,23)
InChIKeyWKYDZYOOLOOFHF-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.26
Rot. Bonds6

About 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol

2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol (PubChem CID 22048120) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol
PubChem CID22048120
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C18H17BrN4O/c19-16-12-20-18(22-15-8-6-13(7-9-15)10-11-24)23-17(16)21-14-4-2-1-3-5-14/h1-9,12,24H,10-11H2,(H2,20,21,22,23)
InChIKeyWKYDZYOOLOOFHF-UHFFFAOYSA-N
XLogP4.26
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol?
The IUPAC name of 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol (CID 22048120) is 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol is OCCc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol?
The InChIKey is WKYDZYOOLOOFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c19-16-12-20-18(22-15-8-6-13(7-9-15)10-11-24)23-17(16)21-14-4-2-1-3-5-14/h1-9,12,24H,10-11H2,(H2,20,21,22,23).
What are the key properties of 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol?
2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol has a molecular weight of 385.27 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 22048120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).