(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

C19H20F2N4 — CID 133120063

IUPAC(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cc(F)cc([C@@H]2CN(c3ncccn3)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C19H20F2N4/c20-14-8-13(9-15(21)10-14)16-11-25(19-22-4-1-5-23-19)17-12-2-6-24(7-3-12)18(16)17/h1,4-5,8-10,12,16-18H,2-3,6-7,11H2/t16-,17-,18-/m0/s1
InChIKeyMKYFHWKPCGDCAS-BZSNNMDCSA-N
MW342.39 g/mol
LogP2.82
Rot. Bonds2

About (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133120063) has the molecular formula C19H20F2N4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133120063
Molecular FormulaC19H20F2N4
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Name(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESFc1cc(F)cc([C@@H]2CN(c3ncccn3)[C@H]3C4CCN(CC4)[C@@H]23)c1
InChIInChI=1S/C19H20F2N4/c20-14-8-13(9-15(21)10-14)16-11-25(19-22-4-1-5-23-19)17-12-2-6-24(7-3-12)18(16)17/h1,4-5,8-10,12,16-18H,2-3,6-7,11H2/t16-,17-,18-/m0/s1
InChIKeyMKYFHWKPCGDCAS-BZSNNMDCSA-N
XLogP2.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133120063) is (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is Fc1cc(F)cc([C@@H]2CN(c3ncccn3)[C@H]3C4CCN(CC4)[C@@H]23)c1.
What is the InChIKey of (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is MKYFHWKPCGDCAS-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H20F2N4/c20-14-8-13(9-15(21)10-14)16-11-25(19-22-4-1-5-23-19)17-12-2-6-24(7-3-12)18(16)17/h1,4-5,8-10,12,16-18H,2-3,6-7,11H2/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 342.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3-(3,5-difluorophenyl)-5-pyrimidin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133120063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).