(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine

C12H16F3N5 — CID 174315898

IUPAC(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine
SMILESCN[C@@]12CCN(c3ncc(C(F)(F)F)cn3)[C@@H]1CCN2
InChIInChI=1S/C12H16F3N5/c1-16-11-3-5-20(9(11)2-4-19-11)10-17-6-8(7-18-10)12(13,14)15/h6-7,9,16,19H,2-5H2,1H3/t9-,11-/m1/s1
InChIKeyHYVHDMMMDNPKNL-MWLCHTKSSA-N
MW287.29 g/mol
LogP0.98
Rot. Bonds2

About (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine

(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine (PubChem CID 174315898) has the molecular formula C12H16F3N5 and a molecular weight of 287.29 g/mol. Its IUPAC name is (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine.

Molecular Properties

Compound Name(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine
PubChem CID174315898
Molecular FormulaC12H16F3N5
Molecular Weight287.29 g/mol
Exact Mass287.14
IUPAC Name(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine
SMILESCN[C@@]12CCN(c3ncc(C(F)(F)F)cn3)[C@@H]1CCN2
InChIInChI=1S/C12H16F3N5/c1-16-11-3-5-20(9(11)2-4-19-11)10-17-6-8(7-18-10)12(13,14)15/h6-7,9,16,19H,2-5H2,1H3/t9-,11-/m1/s1
InChIKeyHYVHDMMMDNPKNL-MWLCHTKSSA-N
XLogP0.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine?
The IUPAC name of (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine (CID 174315898) is (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine.
What is the SMILES notation for (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine?
The canonical SMILES for (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine is CN[C@@]12CCN(c3ncc(C(F)(F)F)cn3)[C@@H]1CCN2.
What is the InChIKey of (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine?
The InChIKey is HYVHDMMMDNPKNL-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H16F3N5/c1-16-11-3-5-20(9(11)2-4-19-11)10-17-6-8(7-18-10)12(13,14)15/h6-7,9,16,19H,2-5H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine?
(3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine has a molecular weight of 287.29 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,3a,5,6-hexahydropyrrolo[3,2-b]pyrrol-6a-amine is sourced from PubChem (CID 174315898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).