N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine

C16H23F3N4 — CID 134689073

IUPACN-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)CCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H23F3N4/c17-16(18,19)5-8-23-10-13-4-1-3-12(14(13)11-23)9-22-15-20-6-2-7-21-15/h2,6-7,12-14H,1,3-5,8-11H2,(H,20,21,22)/t12-,13+,14-/m0/s1
InChIKeyKVYSXCYWAFVXRL-MJBXVCDLSA-N
MW328.38 g/mol
LogP3.19
Rot. Bonds5

About N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine

N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine (PubChem CID 134689073) has the molecular formula C16H23F3N4 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
PubChem CID134689073
Molecular FormulaC16H23F3N4
Molecular Weight328.38 g/mol
Exact Mass328.19
IUPAC NameN-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)CCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@@H]2C1
InChIInChI=1S/C16H23F3N4/c17-16(18,19)5-8-23-10-13-4-1-3-12(14(13)11-23)9-22-15-20-6-2-7-21-15/h2,6-7,12-14H,1,3-5,8-11H2,(H,20,21,22)/t12-,13+,14-/m0/s1
InChIKeyKVYSXCYWAFVXRL-MJBXVCDLSA-N
XLogP3.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine (CID 134689073) is N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine is FC(F)(F)CCN1C[C@H]2CCC[C@@H](CNc3ncccn3)[C@@H]2C1.
What is the InChIKey of N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is KVYSXCYWAFVXRL-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H23F3N4/c17-16(18,19)5-8-23-10-13-4-1-3-12(14(13)11-23)9-22-15-20-6-2-7-21-15/h2,6-7,12-14H,1,3-5,8-11H2,(H,20,21,22)/t12-,13+,14-/m0/s1.
What are the key properties of N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine?
N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 328.38 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7aS)-2-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 134689073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).