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

C18H15ClN4O — CID 741272

IUPAC3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2
InChIInChI=1S/C18H15ClN4O/c19-13-6-4-12(5-7-13)10-22-11-21-16-14(9-20)15-3-1-2-8-23(15)17(16)18(22)24/h4-7,11H,1-3,8,10H2
InChIKeyPKVFTWWFLHZYOV-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.11
Rot. Bonds2

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

3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 741272) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID741272
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2
InChIInChI=1S/C18H15ClN4O/c19-13-6-4-12(5-7-13)10-22-11-21-16-14(9-20)15-3-1-2-8-23(15)17(16)18(22)24/h4-7,11H,1-3,8,10H2
InChIKeyPKVFTWWFLHZYOV-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 741272) is 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(=O)n(Cc4ccc(Cl)cc4)cnc13)CCCC2.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is PKVFTWWFLHZYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-13-6-4-12(5-7-13)10-22-11-21-16-14(9-20)15-3-1-2-8-23(15)17(16)18(22)24/h4-7,11H,1-3,8,10H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
3-[(4-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-[(4-chlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 741272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).