1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone

C19H22N4O2 — CID 124799840

IUPAC1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncccn2)cc1
InChIInChI=1S/C19H22N4O2/c1-25-15-5-3-14(4-6-15)13-18(24)22-11-7-17-16(22)8-12-23(17)19-20-9-2-10-21-19/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyRRXQGLUEGIPMAN-DLBZAZTESA-N
MW338.41 g/mol
LogP1.91
Rot. Bonds4

About 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone

1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 124799840) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID124799840
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncccn2)cc1
InChIInChI=1S/C19H22N4O2/c1-25-15-5-3-14(4-6-15)13-18(24)22-11-7-17-16(22)8-12-23(17)19-20-9-2-10-21-19/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m0/s1
InChIKeyRRXQGLUEGIPMAN-DLBZAZTESA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-ethoxyethanone
CID 124826133
1-[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 97470514
2-(4-methoxyphenyl)-1-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 92595473
1-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 129480992
2-(4-methoxyphenyl)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 176781017
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 102783606
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017
2-(4-methoxyphenyl)-1-(2-pyridin-4-yl-1,3-thiazolidin-3-yl)ethanone
CID 5079864
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595522
1-[(3aS,6aR)-4-[2-(4-hydroxyphenoxy)acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 171679616
1-[(4R,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 133143000

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone (CID 124799840) is 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncccn2)cc1.
What is the InChIKey of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is RRXQGLUEGIPMAN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N4O2/c1-25-15-5-3-14(4-6-15)13-18(24)22-11-7-17-16(22)8-12-23(17)19-20-9-2-10-21-19/h2-6,9-10,16-17H,7-8,11-13H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone?
1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 124799840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).