[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride

C13H20ClN5O — CID 154898801

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride
SMILESCCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1.Cl
InChIInChI=1S/C13H19N5O.ClH/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18;/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17);1H/t9-,11+;/m0./s1
InChIKeyFRFVUWZJQXADAM-QLSWKGBWSA-N
MW297.79 g/mol
LogP0.76
Rot. Bonds3

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride (PubChem CID 154898801) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride
PubChem CID154898801
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride
SMILESCCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1.Cl
InChIInChI=1S/C13H19N5O.ClH/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18;/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17);1H/t9-,11+;/m0./s1
InChIKeyFRFVUWZJQXADAM-QLSWKGBWSA-N
XLogP0.76
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazin-2-one
CID 43594544
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(furan-3-yl)methanone
CID 43594630
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103120579
3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 156604623
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-cyclobutylbenzenesulfonamide
CID 70770029
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
CID 43639494

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride (CID 154898801) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride is CCNc1ncc(C(=O)N2CC[C@H]3CNC[C@H]32)cn1.Cl.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride?
The InChIKey is FRFVUWZJQXADAM-QLSWKGBWSA-N. The full InChI is InChI=1S/C13H19N5O.ClH/c1-2-15-13-16-6-10(7-17-13)12(19)18-4-3-9-5-14-8-11(9)18;/h6-7,9,11,14H,2-5,8H2,1H3,(H,15,16,17);1H/t9-,11+;/m0./s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone;hydrochloride is sourced from PubChem (CID 154898801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).