N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N4O5 — CID 127021366

IUPACN-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-21-9-8-20-11-14-5-2-4-13(15(14)12-20)10-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,17,18,19);2*(H,6,7)/t13-,14+,15+;;/m0../s1
InChIKeyNFTWVYMYNWDIKT-ZFSDTUNKSA-N
MW518.46 g/mol
LogP3.15
Rot. Bonds6

About N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021366) has the molecular formula C20H28F6N4O5 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021366
Molecular FormulaC20H28F6N4O5
Molecular Weight518.46 g/mol
Exact Mass518.20
IUPAC NameN-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.2C2HF3O2/c1-21-9-8-20-11-14-5-2-4-13(15(14)12-20)10-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,17,18,19);2*(H,6,7)/t13-,14+,15+;;/m0../s1
InChIKeyNFTWVYMYNWDIKT-ZFSDTUNKSA-N
XLogP3.15
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 127021366) is N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NFTWVYMYNWDIKT-ZFSDTUNKSA-N. The full InChI is InChI=1S/C16H26N4O.2C2HF3O2/c1-21-9-8-20-11-14-5-2-4-13(15(14)12-20)10-19-16-17-6-3-7-18-16;2*3-2(4,5)1(6)7/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,17,18,19);2*(H,6,7)/t13-,14+,15+;;/m0../s1.
What are the key properties of N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).