6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

C25H25ClN4O3 — CID 67391372

IUPAC6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1cc(-n2cnc3ccc(-c4ccc(Cl)cc4)n3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25ClN4O3/c1-32-23-16-20(8-10-22(23)33-15-14-28-12-2-3-13-28)29-17-27-24-11-9-21(30(24)25(29)31)18-4-6-19(26)7-5-18/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyNHYSFSZILVDGAO-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.29
Rot. Bonds7

About 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one

6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (PubChem CID 67391372) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
PubChem CID67391372
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one
SMILESCOc1cc(-n2cnc3ccc(-c4ccc(Cl)cc4)n3c2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C25H25ClN4O3/c1-32-23-16-20(8-10-22(23)33-15-14-28-12-2-3-13-28)29-17-27-24-11-9-21(30(24)25(29)31)18-4-6-19(26)7-5-18/h4-11,16-17H,2-3,12-15H2,1H3
InChIKeyNHYSFSZILVDGAO-UHFFFAOYSA-N
XLogP4.29
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one (CID 67391372) is 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is COc1cc(-n2cnc3ccc(-c4ccc(Cl)cc4)n3c2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
The InChIKey is NHYSFSZILVDGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-32-23-16-20(8-10-22(23)33-15-14-28-12-2-3-13-28)29-17-27-24-11-9-21(30(24)25(29)31)18-4-6-19(26)7-5-18/h4-11,16-17H,2-3,12-15H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one?
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one has a molecular weight of 464.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 67391372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).