(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C12H15ClF3IN4O2 — CID 89101054

IUPAC(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)C[C@@H]1O
InChIInChI=1S/C12H15ClF3IN4O2/c13-9-8(17)10(19-6-1-5(3-22)7(23)2-6)21-11(20-9)18-4-12(14,15)16/h5-7,22-23H,1-4H2,(H2,18,19,20,21)/t5-,6-,7+/m1/s1
InChIKeyYUZLLQVCBHUVJE-QYNIQEEDSA-N
MW466.63 g/mol
LogP2.25
Rot. Bonds5

About (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 89101054) has the molecular formula C12H15ClF3IN4O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID89101054
Molecular FormulaC12H15ClF3IN4O2
Molecular Weight466.63 g/mol
Exact Mass465.99
IUPAC Name(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)C[C@@H]1O
InChIInChI=1S/C12H15ClF3IN4O2/c13-9-8(17)10(19-6-1-5(3-22)7(23)2-6)21-11(20-9)18-4-12(14,15)16/h5-7,22-23H,1-4H2,(H2,18,19,20,21)/t5-,6-,7+/m1/s1
InChIKeyYUZLLQVCBHUVJE-QYNIQEEDSA-N
XLogP2.25
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 89101054) is (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is OC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)C[C@@H]1O.
What is the InChIKey of (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is YUZLLQVCBHUVJE-QYNIQEEDSA-N. The full InChI is InChI=1S/C12H15ClF3IN4O2/c13-9-8(17)10(19-6-1-5(3-22)7(23)2-6)21-11(20-9)18-4-12(14,15)16/h5-7,22-23H,1-4H2,(H2,18,19,20,21)/t5-,6-,7+/m1/s1.
What are the key properties of (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
(1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 466.63 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 89101054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).