2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

C21H28N4 — CID 133349367

IUPAC2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1cnc(N2CC3CC=CCC3C2)nc1N1CC2CC=CCC2C1
InChIInChI=1S/C21H28N4/c1-15-10-22-21(25-13-18-8-4-5-9-19(18)14-25)23-20(15)24-11-16-6-2-3-7-17(16)12-24/h2-5,10,16-19H,6-9,11-14H2,1H3
InChIKeyFBIRWZGIGUBNML-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.59
Rot. Bonds2

About 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 133349367) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID133349367
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1cnc(N2CC3CC=CCC3C2)nc1N1CC2CC=CCC2C1
InChIInChI=1S/C21H28N4/c1-15-10-22-21(25-13-18-8-4-5-9-19(18)14-25)23-20(15)24-11-16-6-2-3-7-17(16)12-24/h2-5,10,16-19H,6-9,11-14H2,1H3
InChIKeyFBIRWZGIGUBNML-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole with MolForge

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Related Compounds

2,4-bis(3,3-dimethylpyrrolidin-1-yl)-5-methylpyrimidine
CID 133349392
[3-(4,5-dimethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 83836775
[1-(4-chloro-5-methylpyrimidin-2-yl)azetidin-3-yl]methanol
CID 71634704
2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-5,6-dimethylpyridine-3-carboxamide
CID 135100714
(3aS,6aR)-5-[4-(2-fluoropropan-2-yl)-5-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbaldehyde
CID 175965185
1-[2-(4-anilinopiperidin-1-yl)-5-methylpyrimidin-4-yl]-N-phenylpiperidin-4-amine
CID 133349158
5-methyl-2,4-bis[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 133349405
5-(5-chloro-4-methylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 141304217
8-[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 97218844
8-[(3aS,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 97218843
[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-methylpyrimidin-5-yl]methanamine
CID 83189400
5-methyl-2,4-bis[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
CID 133349095

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 133349367) is 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is Cc1cnc(N2CC3CC=CCC3C2)nc1N1CC2CC=CCC2C1.
What is the InChIKey of 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is FBIRWZGIGUBNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-15-10-22-21(25-13-18-8-4-5-9-19(18)14-25)23-20(15)24-11-16-6-2-3-7-17(16)12-24/h2-5,10,16-19H,6-9,11-14H2,1H3.
What are the key properties of 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 336.48 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 133349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).