8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

C15H21F3N4O2 — CID 155851055

IUPAC8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4.C2HF3O2/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3;(H,6,7)
InChIKeyHUCXYIFSXGKZGC-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.17
Rot. Bonds2

About 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid

8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (PubChem CID 155851055) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
PubChem CID155851055
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
SMILESCC(C)N1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4.C2HF3O2/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3;(H,6,7)
InChIKeyHUCXYIFSXGKZGC-UHFFFAOYSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742198
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209
2-(Cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744978
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023422
2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 127023748
1-Pyrimidin-4-yl-piperidin-4-ylamine trifluoroacetate
CID 22394384
2-[3-[5-(Trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]acetic acid
CID 168150291

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid (CID 155851055) is 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is CC(C)N1C2CCC1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
The InChIKey is HUCXYIFSXGKZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4.C2HF3O2/c1-10(2)17-11-4-5-12(17)9-16(8-11)13-14-6-3-7-15-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3;(H,6,7).
What are the key properties of 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid?
8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid has a molecular weight of 346.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).