1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one

C21H23N3O — CID 156733650

IUPAC1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1ccc(-c2ccnc3cccn23)cc1
InChIInChI=1S/C21H23N3O/c25-21-7-3-1-2-4-14-23(21)16-17-8-10-18(11-9-17)19-12-13-22-20-6-5-15-24(19)20/h5-6,8-13,15H,1-4,7,14,16H2
InChIKeyABVXZSABUYGUGS-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.29
Rot. Bonds3

About 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one

1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one (PubChem CID 156733650) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one.

Molecular Properties

Compound Name1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one
PubChem CID156733650
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1ccc(-c2ccnc3cccn23)cc1
InChIInChI=1S/C21H23N3O/c25-21-7-3-1-2-4-14-23(21)16-17-8-10-18(11-9-17)19-12-13-22-20-6-5-15-24(19)20/h5-6,8-13,15H,1-4,7,14,16H2
InChIKeyABVXZSABUYGUGS-UHFFFAOYSA-N
XLogP4.29
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one?
The IUPAC name of 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one (CID 156733650) is 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one.
What is the SMILES notation for 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one?
The canonical SMILES for 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one is O=C1CCCCCCN1Cc1ccc(-c2ccnc3cccn23)cc1.
What is the InChIKey of 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one?
The InChIKey is ABVXZSABUYGUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21-7-3-1-2-4-14-23(21)16-17-8-10-18(11-9-17)19-12-13-22-20-6-5-15-24(19)20/h5-6,8-13,15H,1-4,7,14,16H2.
What are the key properties of 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one?
1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one has a molecular weight of 333.44 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-pyrrolo[1,2-a]pyrimidin-4-ylphenyl)methyl]azocan-2-one is sourced from PubChem (CID 156733650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).