4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C17H14N4O — CID 164626063

IUPAC4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccccc4)cnc13)CCCC2
InChIInChI=1S/C17H14N4O/c18-10-13-14-8-4-5-9-20(14)16-15(13)19-11-21(17(16)22)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2
InChIKeySRFQNJODLDOZMY-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.40
Rot. Bonds1

About 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 164626063) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID164626063
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccccc4)cnc13)CCCC2
InChIInChI=1S/C17H14N4O/c18-10-13-14-8-4-5-9-20(14)16-15(13)19-11-21(17(16)22)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2
InChIKeySRFQNJODLDOZMY-UHFFFAOYSA-N
XLogP2.40
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 164626063) is 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(-c4ccccc4)cnc13)CCCC2.
What is the InChIKey of 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is SRFQNJODLDOZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-10-13-14-8-4-5-9-20(14)16-15(13)19-11-21(17(16)22)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 290.33 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 164626063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).