1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C17H16N4O — CID 44512996

IUPAC1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESC=CC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C17H16N4O/c1-2-10-19-16-14(12-18)15-9-6-11-20(15)17(22)21(16)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-11H2/b19-16+
InChIKeyCJZPXJAEELQJCH-KNTRCKAVSA-N
MW292.34 g/mol
LogP1.54
Rot. Bonds3

About 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 44512996) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID44512996
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESC=CC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C17H16N4O/c1-2-10-19-16-14(12-18)15-9-6-11-20(15)17(22)21(16)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-11H2/b19-16+
InChIKeyCJZPXJAEELQJCH-KNTRCKAVSA-N
XLogP1.54
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 44512996) is 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is C=CC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2.
What is the InChIKey of 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is CJZPXJAEELQJCH-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-10-19-16-14(12-18)15-9-6-11-20(15)17(22)21(16)13-7-4-3-5-8-13/h2-5,7-8H,1,6,9-11H2/b19-16+.
What are the key properties of 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 44512996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).