4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol

C12H11BrClN3O — CID 79076702

IUPAC4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H11BrClN3O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17)
InChIKeyMQOJHZVCPCEMED-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.25
Rot. Bonds4

About 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol

4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol (PubChem CID 79076702) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
PubChem CID79076702
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Cl)ncc2Br)cc1
InChIInChI=1S/C12H11BrClN3O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17)
InChIKeyMQOJHZVCPCEMED-UHFFFAOYSA-N
XLogP3.25
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 106194577
5-bromo-2-chloro-N-[2-(3,5-difluorophenyl)ethyl]pyrimidin-4-amine
CID 79073377
N-[2-(4-bromophenyl)ethyl]-2-chloro-5-fluoropyrimidin-4-amine
CID 87926310
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
4-[2-[(5-chloro-2-hydrazinylpyrimidin-4-yl)amino]ethyl]phenol
CID 80898809
5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80794844
2-chloro-N-[2-(4-chlorophenyl)ethyl]-5-fluoropyrimidin-4-amine
CID 79081252
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
5-bromo-2-chloro-N-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 79073107
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
5-bromo-2-chloro-N-[2-(cyclopenten-1-yl)ethyl]pyrimidin-4-amine
CID 106197318
4-[2-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797848

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol?
The IUPAC name of 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol (CID 79076702) is 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol?
The canonical SMILES for 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol is Oc1ccc(CCNc2nc(Cl)ncc2Br)cc1.
What is the InChIKey of 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol?
The InChIKey is MQOJHZVCPCEMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-10-7-16-12(14)17-11(10)15-6-5-8-1-3-9(18)4-2-8/h1-4,7,18H,5-6H2,(H,15,16,17).
What are the key properties of 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol?
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol has a molecular weight of 328.60 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol is sourced from PubChem (CID 79076702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).