methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate

C15H19N3O2 — CID 133133388

IUPACmethyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2C[C@H]3CC(C)=CC[C@H]3C2)ncn1
InChIInChI=1S/C15H19N3O2/c1-10-3-4-11-7-18(8-12(11)5-10)14-6-13(15(19)20-2)16-9-17-14/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyUNBPIJFLAYAOKP-NWDGAFQWSA-N
MW273.34 g/mol
LogP2.06
Rot. Bonds2

About methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate

methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate (PubChem CID 133133388) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
PubChem CID133133388
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2C[C@H]3CC(C)=CC[C@H]3C2)ncn1
InChIInChI=1S/C15H19N3O2/c1-10-3-4-11-7-18(8-12(11)5-10)14-6-13(15(19)20-2)16-9-17-14/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m0/s1
InChIKeyUNBPIJFLAYAOKP-NWDGAFQWSA-N
XLogP2.06
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56887854
methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate
CID 129497950
(3aR,7aS)-5-methyl-2-(6-piperidin-4-ylpyrimidin-4-yl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 56722184
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
[6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 133130425
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129216670
methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
CID 129497824
methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
N-[1-(6-methoxypyrimidin-4-yl)azetidin-3-yl]-2,2-dimethylpropanamide
CID 171323466
cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126858119
6-(4-methylpiperidin-1-yl)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338836
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate (CID 133133388) is methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2C[C@H]3CC(C)=CC[C@H]3C2)ncn1.
What is the InChIKey of methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate?
The InChIKey is UNBPIJFLAYAOKP-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-3-4-11-7-18(8-12(11)5-10)14-6-13(15(19)20-2)16-9-17-14/h3,6,9,11-12H,4-5,7-8H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate?
methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 133133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).