(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide

C17H17N3O2 — CID 58982558

IUPAC(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide
SMILESC[C@@H]1CCc2ncc(NC(=O)/C=C/c3ccccc3)c(=O)n21
InChIInChI=1S/C17H17N3O2/c1-12-7-9-15-18-11-14(17(22)20(12)15)19-16(21)10-8-13-5-3-2-4-6-13/h2-6,8,10-12H,7,9H2,1H3,(H,19,21)/b10-8+/t12-/m1/s1
InChIKeyHDPNFCQLOKDOCC-ZJNQMXKESA-N
MW295.34 g/mol
LogP2.40
Rot. Bonds3

About (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide

(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide (PubChem CID 58982558) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide
PubChem CID58982558
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide
SMILESC[C@@H]1CCc2ncc(NC(=O)/C=C/c3ccccc3)c(=O)n21
InChIInChI=1S/C17H17N3O2/c1-12-7-9-15-18-11-14(17(22)20(12)15)19-16(21)10-8-13-5-3-2-4-6-13/h2-6,8,10-12H,7,9H2,1H3,(H,19,21)/b10-8+/t12-/m1/s1
InChIKeyHDPNFCQLOKDOCC-ZJNQMXKESA-N
XLogP2.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide (CID 58982558) is (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide is C[C@@H]1CCc2ncc(NC(=O)/C=C/c3ccccc3)c(=O)n21.
What is the InChIKey of (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide?
The InChIKey is HDPNFCQLOKDOCC-ZJNQMXKESA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-7-9-15-18-11-14(17(22)20(12)15)19-16(21)10-8-13-5-3-2-4-6-13/h2-6,8,10-12H,7,9H2,1H3,(H,19,21)/b10-8+/t12-/m1/s1.
What are the key properties of (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide?
(E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide has a molecular weight of 295.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(6R)-6-methyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 58982558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).