(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole

C13H17N3O — CID 56900164

IUPAC(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOc1ccnc(N2C[C@H]3CC=CC[C@H]3C2)n1
InChIInChI=1S/C13H17N3O/c1-17-12-6-7-14-13(15-12)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11+
InChIKeyIVYZGWVOFZBLCH-PHIMTYICSA-N
MW231.30 g/mol
LogP1.89
Rot. Bonds2

About (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole

(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56900164) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56900164
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOc1ccnc(N2C[C@H]3CC=CC[C@H]3C2)n1
InChIInChI=1S/C13H17N3O/c1-17-12-6-7-14-13(15-12)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11+
InChIKeyIVYZGWVOFZBLCH-PHIMTYICSA-N
XLogP1.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole with MolForge

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Related Compounds

(3aR*,7aS*)-2-{2-[(2-methylpyrimidin-4-yl)oxy]hex-5-en-1-yl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56900667
2-[(E)-2-cyclohexylvinyl]-5-fluoro-4-methoxypyrimidine
CID 121499740
4-[(1Z,4E)-6-(dimethylamino)-3-ethyl-2-fluorohexa-1,4-dienoxy]pyrimidine-2-carbonitrile
CID 139439416
2-[3-(Fluoromethyl)piperidin-1-yl]-4-methoxypyrimidine
CID 155941668
2-[4-(Fluoromethyl)piperidin-1-yl]-4-methoxypyrimidine
CID 155973975
2-(2-Cyclohexylethenyl)-5-fluoro-4-methoxypyrimidine
CID 171138319
2-[3-(Fluoromethyl)pyrrolidin-1-yl]-4-methoxypyrimidine
CID 171326403
(3aR*,7aS*)-2-(6-methoxy-4-pyrimidinyl)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 56887854
2-(1-Allylpyrrolidin-3-yl)-4-methoxypyrimidine
CID 89500465
4-Methoxy-2-(3-methylpyrrolidin-1-yl)pyrimidine
CID 123508644
4-Methoxy-2-(pyrrolidin-1-yl)pyrimidine
CID 129911579
2-(3-Ethylpyrrolidin-1-yl)-4-methoxypyrimidine
CID 145566501

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole (CID 56900164) is (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole is COc1ccnc(N2C[C@H]3CC=CC[C@H]3C2)n1.
What is the InChIKey of (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is IVYZGWVOFZBLCH-PHIMTYICSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-12-6-7-14-13(15-12)16-8-10-4-2-3-5-11(10)9-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3/t10-,11+.
What are the key properties of (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole?
(3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 231.30 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-methoxypyrimidin-2-yl)-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56900164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).