(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole

C15H21N3 — CID 56882851

IUPAC(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCCc1cnc(C)nc1N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C15H21N3/c1-3-12-8-16-11(2)17-15(12)18-9-13-6-4-5-7-14(13)10-18/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3/t13-,14+
InChIKeySHAXURWKACUFLH-OKILXGFUSA-N
MW243.35 g/mol
LogP2.75
Rot. Bonds2

About (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole

(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56882851) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56882851
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCCc1cnc(C)nc1N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C15H21N3/c1-3-12-8-16-11(2)17-15(12)18-9-13-6-4-5-7-14(13)10-18/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3/t13-,14+
InChIKeySHAXURWKACUFLH-OKILXGFUSA-N
XLogP2.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 56882851) is (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole is CCc1cnc(C)nc1N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is SHAXURWKACUFLH-OKILXGFUSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-12-8-16-11(2)17-15(12)18-9-13-6-4-5-7-14(13)10-18/h4-5,8,13-14H,3,6-7,9-10H2,1-2H3/t13-,14+.
What are the key properties of (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
(3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 243.35 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(5-ethyl-2-methylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56882851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).