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

C13H18N4O — CID 124805078

IUPAC(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCN1C[C@@H]2CN(c3cncnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C13H18N4O/c1-2-3-16-6-10-7-17(13(18)12(10)8-16)11-4-14-9-15-5-11/h4-5,9-10,12H,2-3,6-8H2,1H3/t10-,12-/m1/s1
InChIKeyHUJVYMCSPFOYLA-ZYHUDNBSSA-N
MW246.31 g/mol
LogP0.78
Rot. Bonds3

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

(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124805078) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124805078
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCN1C[C@@H]2CN(c3cncnc3)C(=O)[C@@H]2C1
InChIInChI=1S/C13H18N4O/c1-2-3-16-6-10-7-17(13(18)12(10)8-16)11-4-14-9-15-5-11/h4-5,9-10,12H,2-3,6-8H2,1H3/t10-,12-/m1/s1
InChIKeyHUJVYMCSPFOYLA-ZYHUDNBSSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124805078) is (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCCN1C[C@@H]2CN(c3cncnc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is HUJVYMCSPFOYLA-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-16-6-10-7-17(13(18)12(10)8-16)11-4-14-9-15-5-11/h4-5,9-10,12H,2-3,6-8H2,1H3/t10-,12-/m1/s1.
What are the key properties of (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 246.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-propyl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124805078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).