(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C12H17N3O — CID 167026643

IUPAC(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCOc1nccc(N2C[C@H]3CCC[C@H]3C2)n1
InChIInChI=1S/C12H17N3O/c1-16-12-13-6-5-11(14-12)15-7-9-3-2-4-10(9)8-15/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+
InChIKeyOPERTXPTTVERGS-AOOOYVTPSA-N
MW219.29 g/mol
LogP1.72
Rot. Bonds2

About (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 167026643) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID167026643
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCOc1nccc(N2C[C@H]3CCC[C@H]3C2)n1
InChIInChI=1S/C12H17N3O/c1-16-12-13-6-5-11(14-12)15-7-9-3-2-4-10(9)8-15/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+
InChIKeyOPERTXPTTVERGS-AOOOYVTPSA-N
XLogP1.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
2-methoxy-4-[3-(2H-tetrazol-5-yl)piperidin-1-yl]pyrimidine
CID 141138700
5-(2-methoxypyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carbonyl chloride
CID 155273088
methyl 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyrimidine-4-carboxylate
CID 135356845
1-(2-methoxypyrimidin-4-yl)-N-methyl-N-(naphthalen-1-ylmethyl)piperidin-4-amine
CID 118190332
2-[(2-methoxypyrimidin-4-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931777
tert-butyl N-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]carbamate
CID 71301860
(1R,5S)-3-(2-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 129232027
1-[(3,5-dimethoxyphenyl)methyl]-1-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]hydrazine
CID 122643476
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-propoxypyridin-3-amine
CID 115558857
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-pyridinyl]-N-methylmethanamine
CID 113336197
4-[[[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]-methylamino]methyl]benzonitrile
CID 118190217

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 167026643) is (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is COc1nccc(N2C[C@H]3CCC[C@H]3C2)n1.
What is the InChIKey of (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is OPERTXPTTVERGS-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H17N3O/c1-16-12-13-6-5-11(14-12)15-7-9-3-2-4-10(9)8-15/h5-6,9-10H,2-4,7-8H2,1H3/t9-,10+.
What are the key properties of (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 219.29 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(2-methoxypyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 167026643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).