4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one

C10H13IN4O — CID 136730855

IUPAC4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C[C@H]3CNC[C@H]3C2)c1I
InChIInChI=1S/C10H13IN4O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4H2,(H,13,14,16)/t6-,7+
InChIKeyYJVUKYBJBVGHMB-KNVOCYPGSA-N
MW332.15 g/mol
LogP0.03
Rot. Bonds1

About 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one

4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136730855) has the molecular formula C10H13IN4O and a molecular weight of 332.15 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136730855
Molecular FormulaC10H13IN4O
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C[C@H]3CNC[C@H]3C2)c1I
InChIInChI=1S/C10H13IN4O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4H2,(H,13,14,16)/t6-,7+
InChIKeyYJVUKYBJBVGHMB-KNVOCYPGSA-N
XLogP0.03
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-amino-3-methylpyrimidin-4-one
CID 173826240
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-amino-1H-pyrimidin-6-one
CID 173826265
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-amino-1H-pyrimidin-6-one
CID 136730851
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-chloro-1H-pyrimidin-6-one
CID 136730852
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-bromo-1H-pyrimidin-6-one
CID 136730853
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1H-pyrimidin-6-one
CID 136730856
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136900921
4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956157
5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136956159
5-iodo-4-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
CID 136956603
4-(3,4-dimethylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957730
5-iodo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1H-pyrimidin-6-one
CID 136957854

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one (CID 136730855) is 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2C[C@H]3CNC[C@H]3C2)c1I.
What is the InChIKey of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YJVUKYBJBVGHMB-KNVOCYPGSA-N. The full InChI is InChI=1S/C10H13IN4O/c11-8-9(13-5-14-10(8)16)15-3-6-1-12-2-7(6)4-15/h5-7,12H,1-4H2,(H,13,14,16)/t6-,7+.
What are the key properties of 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one?
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 332.15 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136730855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).