(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid

C14H19F3N4O2 — CID 155839060

IUPAC(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3C(N(C)C)[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4.C2HF3O2/c1-8-4-13-12(14-5-8)16-6-9-10(7-16)11(9)15(2)3;3-2(4,5)1(6)7/h4-5,9-11H,6-7H2,1-3H3;(H,6,7)/t9-,10+,11?;
InChIKeyMTVNYMSDBPDUJZ-DIVWUKMWSA-N
MW332.33 g/mol
LogP1.41
Rot. Bonds2

About (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid

(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 155839060) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid
PubChem CID155839060
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3C(N(C)C)[C@@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H18N4.C2HF3O2/c1-8-4-13-12(14-5-8)16-6-9-10(7-16)11(9)15(2)3;3-2(4,5)1(6)7/h4-5,9-11H,6-7H2,1-3H3;(H,6,7)/t9-,10+,11?;
InChIKeyMTVNYMSDBPDUJZ-DIVWUKMWSA-N
XLogP1.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid with MolForge

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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
2-(Cyclopentylmethyl)-8-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742471
8-(5-Fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742584
N,N-dimethyl-2-[9-(5-methylpyrimidin-2-yl)-1,9-diazaspiro[4.5]decan-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118742686
7-(Cyclopropylmethyl)-2-(5-fluoropyrimidin-2-yl)-2,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118742993
2-(Cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746684
[(5-{[Cyclopropyl(isobutyl)amino]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
CID 122566294
2-[methyl-[5-[[(2S)-2-propylpyrrolidin-1-yl]methyl]pyrimidin-2-yl]amino]acetic acid
CID 125445922
(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021714
(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021872
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022340
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 127022341

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid (CID 155839060) is (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@@H]3C(N(C)C)[C@@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MTVNYMSDBPDUJZ-DIVWUKMWSA-N. The full InChI is InChI=1S/C12H18N4.C2HF3O2/c1-8-4-13-12(14-5-8)16-6-9-10(7-16)11(9)15(2)3;3-2(4,5)1(6)7/h4-5,9-11H,6-7H2,1-3H3;(H,6,7)/t9-,10+,11?;.
What are the key properties of (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid?
(1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 332.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N,N-dimethyl-3-(5-methylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).