(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol

C6H6Cl3N3O — CID 92525175

IUPAC(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol
SMILESO[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl3N3O/c7-6(8,9)4(13)12-5-10-2-1-3-11-5/h1-4,13H,(H,10,11,12)/t4-/m1/s1
InChIKeyKSQYNCJTIZWHFO-SCSAIBSYSA-N
MW242.49 g/mol
LogP1.58
Rot. Bonds2

About (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol

(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol (PubChem CID 92525175) has the molecular formula C6H6Cl3N3O and a molecular weight of 242.49 g/mol. Its IUPAC name is (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol.

Molecular Properties

Compound Name(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol
PubChem CID92525175
Molecular FormulaC6H6Cl3N3O
Molecular Weight242.49 g/mol
Exact Mass240.96
IUPAC Name(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol
SMILESO[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H6Cl3N3O/c7-6(8,9)4(13)12-5-10-2-1-3-11-5/h1-4,13H,(H,10,11,12)/t4-/m1/s1
InChIKeyKSQYNCJTIZWHFO-SCSAIBSYSA-N
XLogP1.58
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol?
The IUPAC name of (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol (CID 92525175) is (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol.
What is the SMILES notation for (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol?
The canonical SMILES for (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol is O[C@@H](Nc1ncccn1)C(Cl)(Cl)Cl.
What is the InChIKey of (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol?
The InChIKey is KSQYNCJTIZWHFO-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H6Cl3N3O/c7-6(8,9)4(13)12-5-10-2-1-3-11-5/h1-4,13H,(H,10,11,12)/t4-/m1/s1.
What are the key properties of (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol?
(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol has a molecular weight of 242.49 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethanol is sourced from PubChem (CID 92525175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).