1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine

C25H27N5O — CID 147220702

IUPAC1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine
SMILESCOCCCc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C25H27N5O/c1-31-16-5-9-22-27-24-28-23(19-10-12-20(13-11-19)25(26)14-6-15-25)21(17-30(24)29-22)18-7-3-2-4-8-18/h2-4,7-8,10-13,17H,5-6,9,14-16,26H2,1H3
InChIKeyCGZWQOZVHFKRFX-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.38
Rot. Bonds7

About 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine

1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine (PubChem CID 147220702) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine
PubChem CID147220702
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine
SMILESCOCCCc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C25H27N5O/c1-31-16-5-9-22-27-24-28-23(19-10-12-20(13-11-19)25(26)14-6-15-25)21(17-30(24)29-22)18-7-3-2-4-8-18/h2-4,7-8,10-13,17H,5-6,9,14-16,26H2,1H3
InChIKeyCGZWQOZVHFKRFX-UHFFFAOYSA-N
XLogP4.38
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine (CID 147220702) is 1-[4-[2-(3-methoxypropyl)-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-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine is COCCCc1nc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine?
The InChIKey is CGZWQOZVHFKRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-31-16-5-9-22-27-24-28-23(19-10-12-20(13-11-19)25(26)14-6-15-25)21(17-30(24)29-22)18-7-3-2-4-8-18/h2-4,7-8,10-13,17H,5-6,9,14-16,26H2,1H3.
What are the key properties of 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine?
1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine has a molecular weight of 413.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-methoxypropyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 147220702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).