trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol

C16H24FN3O — CID 100685412

IUPACtrans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1F
InChIInChI=1S/C16H24FN3O/c1-2-12-15(17)16(19-10-18-12)20-9-5-7-13(20)11-6-3-4-8-14(11)21/h10-11,13-14,21H,2-9H2,1H3/t11-,13+,14-/m0/s1
InChIKeyBGVPRUUMMWNMLB-YUTCNCBUSA-N
MW293.39 g/mol
LogP2.70
Rot. Bonds3

About trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol

trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 100685412) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
PubChem CID100685412
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Nametrans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1F
InChIInChI=1S/C16H24FN3O/c1-2-12-15(17)16(19-10-18-12)20-9-5-7-13(20)11-6-3-4-8-14(11)21/h10-11,13-14,21H,2-9H2,1H3/t11-,13+,14-/m0/s1
InChIKeyBGVPRUUMMWNMLB-YUTCNCBUSA-N
XLogP2.70
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol (CID 100685412) is trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is CCc1ncnc(N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)c1F.
What is the InChIKey of trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
The InChIKey is BGVPRUUMMWNMLB-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-2-12-15(17)16(19-10-18-12)20-9-5-7-13(20)11-6-3-4-8-14(11)21/h10-11,13-14,21H,2-9H2,1H3/t11-,13+,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol?
trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 293.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2R)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 100685412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).