(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol

C12H10Cl2FN3O — CID 89399630

IUPAC(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol
SMILESOC[C@@H](Nc1nc(Cl)ncc1Cl)c1cccc(F)c1
InChIInChI=1S/C12H10Cl2FN3O/c13-9-5-16-12(14)18-11(9)17-10(6-19)7-2-1-3-8(15)4-7/h1-5,10,19H,6H2,(H,16,17,18)/t10-/m1/s1
InChIKeyWDJFIKRHBXUCCW-SNVBAGLBSA-N
MW302.14 g/mol
LogP3.07
Rot. Bonds4

About (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol

(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol (PubChem CID 89399630) has the molecular formula C12H10Cl2FN3O and a molecular weight of 302.14 g/mol. Its IUPAC name is (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol
PubChem CID89399630
Molecular FormulaC12H10Cl2FN3O
Molecular Weight302.14 g/mol
Exact Mass301.02
IUPAC Name(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol
SMILESOC[C@@H](Nc1nc(Cl)ncc1Cl)c1cccc(F)c1
InChIInChI=1S/C12H10Cl2FN3O/c13-9-5-16-12(14)18-11(9)17-10(6-19)7-2-1-3-8(15)4-7/h1-5,10,19H,6H2,(H,16,17,18)/t10-/m1/s1
InChIKeyWDJFIKRHBXUCCW-SNVBAGLBSA-N
XLogP3.07
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol?
The IUPAC name of (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol (CID 89399630) is (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol.
What is the SMILES notation for (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol?
The canonical SMILES for (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol is OC[C@@H](Nc1nc(Cl)ncc1Cl)c1cccc(F)c1.
What is the InChIKey of (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol?
The InChIKey is WDJFIKRHBXUCCW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10Cl2FN3O/c13-9-5-16-12(14)18-11(9)17-10(6-19)7-2-1-3-8(15)4-7/h1-5,10,19H,6H2,(H,16,17,18)/t10-/m1/s1.
What are the key properties of (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol?
(2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol has a molecular weight of 302.14 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dichloropyrimidin-4-yl)amino]-2-(3-fluorophenyl)ethanol is sourced from PubChem (CID 89399630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).