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

C15H17N3O3 — CID 11886586

IUPAC(4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C15H17N3O3/c1-10(19)17-8-7-12-13(17)14(20)18(15(21)16-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,21)/t12-,13+/m1/s1
InChIKeyINWVEJQBLWMLJR-OLZOCXBDSA-N
MW287.32 g/mol
LogP0.73
Rot. Bonds2

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

(4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886586) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886586
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name(4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C15H17N3O3/c1-10(19)17-8-7-12-13(17)14(20)18(15(21)16-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,21)/t12-,13+/m1/s1
InChIKeyINWVEJQBLWMLJR-OLZOCXBDSA-N
XLogP0.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886586) is (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is INWVEJQBLWMLJR-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(19)17-8-7-12-13(17)14(20)18(15(21)16-12)9-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3,(H,16,21)/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 287.32 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-acetyl-3-benzyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).