trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol

C14H20BrN3O — CID 100685259

IUPACtrans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1c1ncncc1Br
InChIInChI=1S/C14H20BrN3O/c15-11-8-16-9-17-14(11)18-7-3-5-12(18)10-4-1-2-6-13(10)19/h8-10,12-13,19H,1-7H2/t10-,12+,13-/m1/s1
InChIKeyKRIPVCXXINCEQH-KGYLQXTDSA-N
MW326.24 g/mol
LogP2.76
Rot. Bonds2

About trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 100685259) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
PubChem CID100685259
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Nametrans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1c1ncncc1Br
InChIInChI=1S/C14H20BrN3O/c15-11-8-16-9-17-14(11)18-7-3-5-12(18)10-4-1-2-6-13(10)19/h8-10,12-13,19H,1-7H2/t10-,12+,13-/m1/s1
InChIKeyKRIPVCXXINCEQH-KGYLQXTDSA-N
XLogP2.76
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (CID 100685259) is trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is O[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1c1ncncc1Br.
What is the InChIKey of trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The InChIKey is KRIPVCXXINCEQH-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H20BrN3O/c15-11-8-16-9-17-14(11)18-7-3-5-12(18)10-4-1-2-6-13(10)19/h8-10,12-13,19H,1-7H2/t10-,12+,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 326.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2S)-1-(5-bromopyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 100685259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).