(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C17H21N5 — CID 110138533

IUPAC(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(C[C@H]2CCC[C@@H]3CN(c4cncnc4)C[C@H]23)cn1
InChIInChI=1S/C17H21N5/c1-2-13(6-15-7-18-4-5-21-15)17-11-22(10-14(17)3-1)16-8-19-12-20-9-16/h4-5,7-9,12-14,17H,1-3,6,10-11H2/t13-,14-,17-/m1/s1
InChIKeyHHYMNUYQIWGRLN-CKEIUWERSA-N
MW295.39 g/mol
LogP2.36
Rot. Bonds3

About (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 110138533) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID110138533
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESc1cnc(C[C@H]2CCC[C@@H]3CN(c4cncnc4)C[C@H]23)cn1
InChIInChI=1S/C17H21N5/c1-2-13(6-15-7-18-4-5-21-15)17-11-22(10-14(17)3-1)16-8-19-12-20-9-16/h4-5,7-9,12-14,17H,1-3,6,10-11H2/t13-,14-,17-/m1/s1
InChIKeyHHYMNUYQIWGRLN-CKEIUWERSA-N
XLogP2.36
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 110138533) is (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is c1cnc(C[C@H]2CCC[C@@H]3CN(c4cncnc4)C[C@H]23)cn1.
What is the InChIKey of (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is HHYMNUYQIWGRLN-CKEIUWERSA-N. The full InChI is InChI=1S/C17H21N5/c1-2-13(6-15-7-18-4-5-21-15)17-11-22(10-14(17)3-1)16-8-19-12-20-9-16/h4-5,7-9,12-14,17H,1-3,6,10-11H2/t13-,14-,17-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 295.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 110138533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).