(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C13H15N3O2 — CID 124526956

IUPAC(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C13H15N3O2/c17-12-10-7-16(6-9-4-2-1-3-5-9)8-11(10)14-13(18)15-12/h1-5,10-11H,6-8H2,(H2,14,15,17,18)/t10-,11-/m0/s1
InChIKeyMKRRMQOMXHPBQZ-QWRGUYRKSA-N
MW245.28 g/mol
LogP0.33
Rot. Bonds2

About (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 124526956) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID124526956
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESO=C1NC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2N1
InChIInChI=1S/C13H15N3O2/c17-12-10-7-16(6-9-4-2-1-3-5-9)8-11(10)14-13(18)15-12/h1-5,10-11H,6-8H2,(H2,14,15,17,18)/t10-,11-/m0/s1
InChIKeyMKRRMQOMXHPBQZ-QWRGUYRKSA-N
XLogP0.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,9bR)-2-benzyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 124803001
(2R,6S)-4-benzyl-10-thia-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-7-one
CID 165145906
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171906519
(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 124526956) is (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is O=C1NC(=O)[C@H]2CN(Cc3ccccc3)C[C@@H]2N1.
What is the InChIKey of (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is MKRRMQOMXHPBQZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-12-10-7-16(6-9-4-2-1-3-5-9)8-11(10)14-13(18)15-12/h1-5,10-11H,6-8H2,(H2,14,15,17,18)/t10-,11-/m0/s1.
What are the key properties of (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
(4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 245.28 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-benzyl-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 124526956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).