2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol

C12H11BrClN3O — CID 79075229

IUPAC2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol
SMILESOC(CNc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C12H11BrClN3O/c13-9-6-16-12(14)17-11(9)15-7-10(18)8-4-2-1-3-5-8/h1-6,10,18H,7H2,(H,15,16,17)
InChIKeyHNWJXITVSINOQC-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.04
Rot. Bonds4

About 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol

2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol (PubChem CID 79075229) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol
PubChem CID79075229
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol
SMILESOC(CNc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C12H11BrClN3O/c13-9-6-16-12(14)17-11(9)15-7-10(18)8-4-2-1-3-5-8/h1-6,10,18H,7H2,(H,15,16,17)
InChIKeyHNWJXITVSINOQC-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol
CID 171776583
(1S)-2-[(2-chloropyrimidin-4-yl)amino]-1-phenylethanol
CID 87737078
2-[(3-bromo-5-methyl-2-pyridinyl)amino]-1-phenylethanol
CID 105366704
2-[(2-chloro-7H-purin-6-yl)amino]-1-phenylethanol
CID 104697491
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butan-2-ol
CID 79073499
tert-butyl N-[(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethyl]carbamate
CID 86695599
2-[(3,6-dimethylpyrazin-2-yl)amino]-1-phenylethanol
CID 60634143
2,5-dichloro-N-(2-phenylpropyl)pyrimidin-4-amine
CID 104592094
2-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]-1-phenylethanol
CID 80907262
5-bromo-2-chloro-N-propylpyrimidin-4-amine
CID 53485997
4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butanamide
CID 79075455
2-[(5-aminopyrimidin-4-yl)amino]-1-phenylethanol
CID 79915703

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol (CID 79075229) is 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol is OC(CNc1nc(Cl)ncc1Br)c1ccccc1.
What is the InChIKey of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
The InChIKey is HNWJXITVSINOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c13-9-6-16-12(14)17-11(9)15-7-10(18)8-4-2-1-3-5-8/h1-6,10,18H,7H2,(H,15,16,17).
What are the key properties of 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol?
2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol has a molecular weight of 328.60 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-phenylethanol is sourced from PubChem (CID 79075229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).