(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

C13H18F2N4 — CID 144984104

IUPAC(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CN(c1ncc(C(C)(F)F)cn1)C2
InChIInChI=1S/C13H18F2N4/c1-13(14,15)9-5-16-12(17-6-9)19-7-10-3-4-11(8-19)18(10)2/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+
InChIKeySRJGMOPWMJEVCL-PHIMTYICSA-N
MW268.31 g/mol
LogP1.87
Rot. Bonds2

About (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 144984104) has the molecular formula C13H18F2N4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID144984104
Molecular FormulaC13H18F2N4
Molecular Weight268.31 g/mol
Exact Mass268.15
IUPAC Name(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CN(c1ncc(C(C)(F)F)cn1)C2
InChIInChI=1S/C13H18F2N4/c1-13(14,15)9-5-16-12(17-6-9)19-7-10-3-4-11(8-19)18(10)2/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+
InChIKeySRJGMOPWMJEVCL-PHIMTYICSA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane
CID 118742199
3-(5-Bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787412
8-(2,2,2-Trifluoroethyl)-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 134790071
3-Pyrimidin-5-yl-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134790425
5-ethyl-N-(2-methyl-2-piperidin-1-ylpropyl)pyrimidin-2-amine
CID 72902480
5-ethyl-N,2-dimethyl-N-[[(2R)-1-methylpiperidin-2-yl]methyl]pyrimidin-4-amine
CID 95147589
5-ethyl-N-[(3S)-1-propylpiperidin-3-yl]pyrimidin-2-amine
CID 97186977
(1R*,5R*)-6-propyl-3-(5-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133116907
N-methyl-2-[(2S)-2-methylpiperidin-1-yl]-N-(pyrimidin-5-ylmethyl)ethanamine
CID 164635586
2-(2-Aminopyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 58227867
beta-(4,4-Difluoro-1-piperidinyl)-2-(trifluoromethyl)-5-pyrimidineethanamine
CID 58227873
2-(Azepan-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethanamine
CID 58227918

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 144984104) is (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CN(c1ncc(C(C)(F)F)cn1)C2.
What is the InChIKey of (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SRJGMOPWMJEVCL-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18F2N4/c1-13(14,15)9-5-16-12(17-6-9)19-7-10-3-4-11(8-19)18(10)2/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+.
What are the key properties of (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
(1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 268.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 144984104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).