3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C18H15ClN4O — CID 658216

IUPAC3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2
InChIInChI=1S/C18H15ClN4O/c19-14-6-2-1-5-12(14)10-22-11-21-16-13(9-20)15-7-3-4-8-23(15)17(16)18(22)24/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyRTWDFEVICFSTIG-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.11
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 658216) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID658216
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2
InChIInChI=1S/C18H15ClN4O/c19-14-6-2-1-5-12(14)10-22-11-21-16-13(9-20)15-7-3-4-8-23(15)17(16)18(22)24/h1-2,5-6,11H,3-4,7-8,10H2
InChIKeyRTWDFEVICFSTIG-UHFFFAOYSA-N
XLogP3.11
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-(dimethylamino)propyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 660048
9-chloro-3-(2-piperidin-1-ylethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 665501
3-(cyanomethyl)-6-methyl-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 948293
3-(2-chlorobenzyl)-4-oxo-4,6,7,8,9,10-hexahydro-3H-pyrimido[4',5':4,5]pyrrolo[1,2-a]azepine-11-carbonitrile
CID 657822
1-cyano-N-phenyl-2-(propylideneamino)-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 155553481
3-(4-Chlorophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164609041
3-(4-Bromophenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164615392
2-Methyl-4-oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164622485
3-(4-Chlorophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164625631
3-(4-Bromophenyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164625936
4-Oxo-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 164626063
3-Benzyl-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]indolizine-10-carbonitrile
CID 755498

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 658216) is 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is RTWDFEVICFSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-14-6-2-1-5-12(14)10-22-11-21-16-13(9-20)15-7-3-4-8-23(15)17(16)18(22)24/h1-2,5-6,11H,3-4,7-8,10H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 658216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).