(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole

C14H19N3O — CID 56887854

IUPAC(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOc1cc(N2C[C@H]3CC=C(C)C[C@H]3C2)ncn1
InChIInChI=1S/C14H19N3O/c1-10-3-4-11-7-17(8-12(11)5-10)13-6-14(18-2)16-9-15-13/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyTUJBWFVJCDWXKQ-NEPJUHHUSA-N
MW245.33 g/mol
LogP2.28
Rot. Bonds2

About (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56887854) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56887854
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOc1cc(N2C[C@H]3CC=C(C)C[C@H]3C2)ncn1
InChIInChI=1S/C14H19N3O/c1-10-3-4-11-7-17(8-12(11)5-10)13-6-14(18-2)16-9-15-13/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyTUJBWFVJCDWXKQ-NEPJUHHUSA-N
XLogP2.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
CID 133133388
(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 56722184
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402573
1-[4-(6-methoxypyrimidin-4-yl)morpholin-2-yl]ethanamine
CID 115315845
(3aS,6aR)-2-(6-methoxypyrimidin-4-yl)-5-prop-2-enyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124799356
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
(1R,2S,6R,9R)-6-(4-methoxyphenyl)-11-(6-methoxypyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 166623870
4-(4-chloro-3-methylpiperidin-1-yl)-6-methoxypyrimidine
CID 114682611
N-[1-(6-methoxypyrimidin-4-yl)azetidin-3-yl]-2,2-dimethylpropanamide
CID 171323466
[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 66320781
1-[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]ethanamine
CID 103976631
4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
CID 154838772

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole (CID 56887854) is (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole is COc1cc(N2C[C@H]3CC=C(C)C[C@H]3C2)ncn1.
What is the InChIKey of (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is TUJBWFVJCDWXKQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-3-4-11-7-17(8-12(11)5-10)13-6-14(18-2)16-9-15-13/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 245.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56887854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).