(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol

C12H11BrClN3O2 — CID 171776583

IUPAC(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol
SMILESOC(O)[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C12H11BrClN3O2/c13-8-6-15-12(14)17-10(8)16-9(11(18)19)7-4-2-1-3-5-7/h1-6,9,11,18-19H,(H,15,16,17)/t9-/m0/s1
InChIKeyOBAXGGRHJHGEPX-VIFPVBQESA-N
MW344.60 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol

(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol (PubChem CID 171776583) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol
PubChem CID171776583
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol
SMILESOC(O)[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1
InChIInChI=1S/C12H11BrClN3O2/c13-8-6-15-12(14)17-10(8)16-9(11(18)19)7-4-2-1-3-5-7/h1-6,9,11,18-19H,(H,15,16,17)/t9-/m0/s1
InChIKeyOBAXGGRHJHGEPX-VIFPVBQESA-N
XLogP2.36
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol?
The IUPAC name of (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol (CID 171776583) is (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol.
What is the SMILES notation for (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol?
The canonical SMILES for (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol is OC(O)[C@@H](Nc1nc(Cl)ncc1Br)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol?
The InChIKey is OBAXGGRHJHGEPX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c13-8-6-15-12(14)17-10(8)16-9(11(18)19)7-4-2-1-3-5-7/h1-6,9,11,18-19H,(H,15,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol?
(2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol has a molecular weight of 344.60 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2-phenylethane-1,1-diol is sourced from PubChem (CID 171776583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).