(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol

C10H13ClFN3O2 — CID 86667421

IUPAC(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol
SMILESO[C@H]1[C@@H](Nc2nc(Cl)ncc2F)CCC[C@@H]1O
InChIInChI=1S/C10H13ClFN3O2/c11-10-13-4-5(12)9(15-10)14-6-2-1-3-7(16)8(6)17/h4,6-8,16-17H,1-3H2,(H,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyULSWJBWMNUIXRW-FXQIFTODSA-N
MW261.68 g/mol
LogP0.96
Rot. Bonds2

About (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol

(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol (PubChem CID 86667421) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol
PubChem CID86667421
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Name(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol
SMILESO[C@H]1[C@@H](Nc2nc(Cl)ncc2F)CCC[C@@H]1O
InChIInChI=1S/C10H13ClFN3O2/c11-10-13-4-5(12)9(15-10)14-6-2-1-3-7(16)8(6)17/h4,6-8,16-17H,1-3H2,(H,13,14,15)/t6-,7-,8-/m0/s1
InChIKeyULSWJBWMNUIXRW-FXQIFTODSA-N
XLogP0.96
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The IUPAC name of (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol (CID 86667421) is (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol is O[C@H]1[C@@H](Nc2nc(Cl)ncc2F)CCC[C@@H]1O.
What is the InChIKey of (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol?
The InChIKey is ULSWJBWMNUIXRW-FXQIFTODSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c11-10-13-4-5(12)9(15-10)14-6-2-1-3-7(16)8(6)17/h4,6-8,16-17H,1-3H2,(H,13,14,15)/t6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol?
(1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol has a molecular weight of 261.68 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1,2-diol is sourced from PubChem (CID 86667421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).