(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol

C9H11Cl2FN4O2 — CID 155663678

IUPAC(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@H](F)[C@@H]1O
InChIInChI=1S/C9H11Cl2FN4O2/c10-7-14-8(11)16-9(15-7)13-4-1-3(2-17)6(18)5(4)12/h3-6,17-18H,1-2H2,(H,13,14,15,16)/t3-,4-,5+,6-/m1/s1
InChIKeyJTVKFESYMIFUQY-ARQDHWQXSA-N
MW297.12 g/mol
LogP0.67
Rot. Bonds3

About (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol

(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 155663678) has the molecular formula C9H11Cl2FN4O2 and a molecular weight of 297.12 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
PubChem CID155663678
Molecular FormulaC9H11Cl2FN4O2
Molecular Weight297.12 g/mol
Exact Mass296.02
IUPAC Name(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol
SMILESOC[C@H]1C[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@H](F)[C@@H]1O
InChIInChI=1S/C9H11Cl2FN4O2/c10-7-14-8(11)16-9(15-7)13-4-1-3(2-17)6(18)5(4)12/h3-6,17-18H,1-2H2,(H,13,14,15,16)/t3-,4-,5+,6-/m1/s1
InChIKeyJTVKFESYMIFUQY-ARQDHWQXSA-N
XLogP0.67
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol (CID 155663678) is (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol is OC[C@H]1C[C@@H](Nc2nc(Cl)nc(Cl)n2)[C@H](F)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is JTVKFESYMIFUQY-ARQDHWQXSA-N. The full InChI is InChI=1S/C9H11Cl2FN4O2/c10-7-14-8(11)16-9(15-7)13-4-1-3(2-17)6(18)5(4)12/h3-6,17-18H,1-2H2,(H,13,14,15,16)/t3-,4-,5+,6-/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol?
(1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 297.12 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-fluoro-5-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 155663678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).