1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione

C21H20N4O3 — CID 155534277

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cc2cccn2cn1
InChIInChI=1S/C21H20N4O3/c1-15-13-23(20(27)16-6-3-2-4-7-16)10-11-25(15)21(28)19(26)18-12-17-8-5-9-24(17)14-22-18/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m1/s1
InChIKeyDIMMOBZTUMWYCN-OAHLLOKOSA-N
MW376.42 g/mol
LogP1.89
Rot. Bonds3

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione (PubChem CID 155534277) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione
PubChem CID155534277
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cc2cccn2cn1
InChIInChI=1S/C21H20N4O3/c1-15-13-23(20(27)16-6-3-2-4-7-16)10-11-25(15)21(28)19(26)18-12-17-8-5-9-24(17)14-22-18/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m1/s1
InChIKeyDIMMOBZTUMWYCN-OAHLLOKOSA-N
XLogP1.89
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione (CID 155534277) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1cc2cccn2cn1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione?
The InChIKey is DIMMOBZTUMWYCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-15-13-23(20(27)16-6-3-2-4-7-16)10-11-25(15)21(28)19(26)18-12-17-8-5-9-24(17)14-22-18/h2-9,12,14-15H,10-11,13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione has a molecular weight of 376.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-pyrrolo[1,2-c]pyrimidin-3-ylethane-1,2-dione is sourced from PubChem (CID 155534277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).