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

C18H20N4O — CID 44512997

IUPAC3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C18H20N4O/c1-2-3-11-20-17-15(13-19)16-10-7-12-21(16)18(23)22(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3/b20-17+
InChIKeyINXOJMGLAINJRH-LVZFUZTISA-N
MW308.38 g/mol
LogP2.16
Rot. Bonds4

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

3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 44512997) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
PubChem CID44512997
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
SMILESCCCC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2
InChIInChI=1S/C18H20N4O/c1-2-3-11-20-17-15(13-19)16-10-7-12-21(16)18(23)22(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3/b20-17+
InChIKeyINXOJMGLAINJRH-LVZFUZTISA-N
XLogP2.16
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 44512997) is 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is CCCC/N=c1\c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2.
What is the InChIKey of 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is INXOJMGLAINJRH-LVZFUZTISA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-3-11-20-17-15(13-19)16-10-7-12-21(16)18(23)22(17)14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-12H2,1H3/b20-17+.
What are the key properties of 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?
3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 44512997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).