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

C16H16N4O — CID 44512680

IUPAC3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C16H16N4O/c1-2-18-15-13(11-17)14-9-6-10-19(14)16(21)20(15)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b18-15+
InChIKeyOIONFDDBTUGMOI-OBGWFSINSA-N
MW280.33 g/mol
LogP1.38
Rot. Bonds2

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

3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 44512680) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID44512680
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C16H16N4O/c1-2-18-15-13(11-17)14-9-6-10-19(14)16(21)20(15)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b18-15+
InChIKeyOIONFDDBTUGMOI-OBGWFSINSA-N
XLogP1.38
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 44512680) is 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2.
What is the InChIKey of 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is OIONFDDBTUGMOI-OBGWFSINSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-18-15-13(11-17)14-9-6-10-19(14)16(21)20(15)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-10H2,1H3/b18-15+.
What are the key properties of 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 44512680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).