(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C10H9ClN4O2 — CID 129359487

IUPAC(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(c3cc(Cl)ncn3)C[C@H]12
InChIInChI=1S/C10H9ClN4O2/c11-7-1-8(13-4-12-7)15-2-5-6(3-15)10(17)14-9(5)16/h1,4-6H,2-3H2,(H,14,16,17)/t5-,6+
InChIKeyVHTRTPIJVDUUAA-OLQVQODUSA-N
MW252.66 g/mol
LogP-0.16
Rot. Bonds1

About (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129359487) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129359487
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Name(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CN(c3cc(Cl)ncn3)C[C@H]12
InChIInChI=1S/C10H9ClN4O2/c11-7-1-8(13-4-12-7)15-2-5-6(3-15)10(17)14-9(5)16/h1,4-6H,2-3H2,(H,14,16,17)/t5-,6+
InChIKeyVHTRTPIJVDUUAA-OLQVQODUSA-N
XLogP-0.16
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129359487) is (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is O=C1NC(=O)[C@@H]2CN(c3cc(Cl)ncn3)C[C@H]12.
What is the InChIKey of (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is VHTRTPIJVDUUAA-OLQVQODUSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-7-1-8(13-4-12-7)15-2-5-6(3-15)10(17)14-9(5)16/h1,4-6H,2-3H2,(H,14,16,17)/t5-,6+.
What are the key properties of (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 252.66 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(6-chloropyrimidin-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129359487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).