[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone

C20H24N4O2 — CID 110134846

IUPAC[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1
InChIInChI=1S/C20H24N4O2/c1-23(2)20-21-10-16(11-22-20)19(25)24-12-14-8-18(9-15(14)13-24)26-17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3/t14-,15+,18?
InChIKeyYXBLPMXRNWIBHQ-MVVMVCHASA-N
MW352.44 g/mol
LogP2.47
Rot. Bonds4

About [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone

[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (PubChem CID 110134846) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
PubChem CID110134846
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1
InChIInChI=1S/C20H24N4O2/c1-23(2)20-21-10-16(11-22-20)19(25)24-12-14-8-18(9-15(14)13-24)26-17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3/t14-,15+,18?
InChIKeyYXBLPMXRNWIBHQ-MVVMVCHASA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 118739929
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 110134847
[(3aR,6aS)-5-[(2-fluoro-3-pyridinyl)oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 121247394
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110124580
4-[(2-benzoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)oxy]-2-chlorobenzonitrile
CID 155219191
(5-hydroxy-6-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]methanone
CID 158958236
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106
[2-(N-methylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261118
[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propan-2-ylpyrimidin-5-yl)methanone
CID 172665784
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (CID 110134846) is [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is CN(C)c1ncc(C(=O)N2C[C@H]3CC(Oc4ccccc4)C[C@H]3C2)cn1.
What is the InChIKey of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The InChIKey is YXBLPMXRNWIBHQ-MVVMVCHASA-N. The full InChI is InChI=1S/C20H24N4O2/c1-23(2)20-21-10-16(11-22-20)19(25)24-12-14-8-18(9-15(14)13-24)26-17-6-4-3-5-7-17/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3/t14-,15+,18?.
What are the key properties of [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone has a molecular weight of 352.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 110134846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).