(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C12H15ClF3IN4O3 — CID 58570318

IUPAC(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClF3IN4O3/c13-9-6(17)10(21-11(20-9)18-3-12(14,15)16)19-5-1-4(2-22)7(23)8(5)24/h4-5,7-8,22-24H,1-3H2,(H2,18,19,20,21)/t4-,5-,7-,8+/m1/s1
InChIKeyYNEYDKKDIXYNNR-APOSLCTFSA-N
MW482.63 g/mol
LogP1.22
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570318) has the molecular formula C12H15ClF3IN4O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570318
Molecular FormulaC12H15ClF3IN4O3
Molecular Weight482.63 g/mol
Exact Mass481.98
IUPAC Name(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClF3IN4O3/c13-9-6(17)10(21-11(20-9)18-3-12(14,15)16)19-5-1-4(2-22)7(23)8(5)24/h4-5,7-8,22-24H,1-3H2,(H2,18,19,20,21)/t4-,5-,7-,8+/m1/s1
InChIKeyYNEYDKKDIXYNNR-APOSLCTFSA-N
XLogP1.22
TPSA110.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570318) is (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(Cl)c2I)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is YNEYDKKDIXYNNR-APOSLCTFSA-N. The full InChI is InChI=1S/C12H15ClF3IN4O3/c13-9-6(17)10(21-11(20-9)18-3-12(14,15)16)19-5-1-4(2-22)7(23)8(5)24/h4-5,7-8,22-24H,1-3H2,(H2,18,19,20,21)/t4-,5-,7-,8+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 482.63 g/mol, XLogP of 1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[6-chloro-5-iodo-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).