(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

C15H16N2O3 — CID 101123417

IUPAC(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESC[C@@H]1CC[C@H]2CC(=O)N(C(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C15H16N2O3/c1-10-7-8-12-9-13(18)17(15(20)16(10)12)14(19)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeySCHOFTGXCTYFNR-PWSUYJOCSA-N
MW272.30 g/mol
LogP2.03
Rot. Bonds1

About (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (PubChem CID 101123417) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
PubChem CID101123417
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESC[C@@H]1CC[C@H]2CC(=O)N(C(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C15H16N2O3/c1-10-7-8-12-9-13(18)17(15(20)16(10)12)14(19)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1
InChIKeySCHOFTGXCTYFNR-PWSUYJOCSA-N
XLogP2.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (CID 101123417) is (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is C[C@@H]1CC[C@H]2CC(=O)N(C(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The InChIKey is SCHOFTGXCTYFNR-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-7-8-12-9-13(18)17(15(20)16(10)12)14(19)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
(4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione has a molecular weight of 272.30 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R)-2-benzoyl-7-methyl-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 101123417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).