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

C17H13ClN4O — CID 164609041

IUPAC3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(Cl)cc4)cnc13)CCCC2
InChIInChI=1S/C17H13ClN4O/c18-11-4-6-12(7-5-11)22-10-20-15-13(9-19)14-3-1-2-8-21(14)16(15)17(22)23/h4-7,10H,1-3,8H2
InChIKeyWFFNENIRNKUBRG-UHFFFAOYSA-N
MW324.77 g/mol
LogP3.05
Rot. Bonds1

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

3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 164609041) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID164609041
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(-c4ccc(Cl)cc4)cnc13)CCCC2
InChIInChI=1S/C17H13ClN4O/c18-11-4-6-12(7-5-11)22-10-20-15-13(9-19)14-3-1-2-8-21(14)16(15)17(22)23/h4-7,10H,1-3,8H2
InChIKeyWFFNENIRNKUBRG-UHFFFAOYSA-N
XLogP3.05
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 164609041) is 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(-c4ccc(Cl)cc4)cnc13)CCCC2.
What is the InChIKey of 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is WFFNENIRNKUBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-11-4-6-12(7-5-11)22-10-20-15-13(9-19)14-3-1-2-8-21(14)16(15)17(22)23/h4-7,10H,1-3,8H2.
What are the key properties of 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 324.77 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 164609041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).