1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine

C27H23N5O — CID 46927471

IUPAC1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4nc(Oc5ccccc5)nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H23N5O/c28-27(16-7-17-27)21-14-12-20(13-15-21)24-23(19-8-3-1-4-9-19)18-32-25(29-24)30-26(31-32)33-22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,28H2
InChIKeyKPLOGEBMTZEKHU-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.59
Rot. Bonds5

About 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine

1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine (PubChem CID 46927471) has the molecular formula C27H23N5O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine
PubChem CID46927471
Molecular FormulaC27H23N5O
Molecular Weight433.52 g/mol
Exact Mass433.19
IUPAC Name1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4nc(Oc5ccccc5)nn4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C27H23N5O/c28-27(16-7-17-27)21-14-12-20(13-15-21)24-23(19-8-3-1-4-9-19)18-32-25(29-24)30-26(31-32)33-22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,28H2
InChIKeyKPLOGEBMTZEKHU-UHFFFAOYSA-N
XLogP5.59
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine (CID 46927471) is 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4nc(Oc5ccccc5)nn4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine?
The InChIKey is KPLOGEBMTZEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O/c28-27(16-7-17-27)21-14-12-20(13-15-21)24-23(19-8-3-1-4-9-19)18-32-25(29-24)30-26(31-32)33-22-10-5-2-6-11-22/h1-6,8-15,18H,7,16-17,28H2.
What are the key properties of 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine?
1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine has a molecular weight of 433.52 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenoxy-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 46927471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).