[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate

C25H20N6O2 — CID 53045827

IUPAC[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Nc3cc(C)nc4nc(-c5cccnc5)nn34)cc2)c1
InChIInChI=1S/C25H20N6O2/c1-16-5-3-6-18(13-16)24(32)33-21-10-8-20(9-11-21)28-22-14-17(2)27-25-29-23(30-31(22)25)19-7-4-12-26-15-19/h3-15,28H,1-2H3
InChIKeyNEMQNWAVJSPLTP-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.77
Rot. Bonds5

About [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate

[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate (PubChem CID 53045827) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate
PubChem CID53045827
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC Name[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(Nc3cc(C)nc4nc(-c5cccnc5)nn34)cc2)c1
InChIInChI=1S/C25H20N6O2/c1-16-5-3-6-18(13-16)24(32)33-21-10-8-20(9-11-21)28-22-14-17(2)27-25-29-23(30-31(22)25)19-7-4-12-26-15-19/h3-15,28H,1-2H3
InChIKeyNEMQNWAVJSPLTP-UHFFFAOYSA-N
XLogP4.77
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate (CID 53045827) is [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Nc3cc(C)nc4nc(-c5cccnc5)nn34)cc2)c1.
What is the InChIKey of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate?
The InChIKey is NEMQNWAVJSPLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-16-5-3-6-18(13-16)24(32)33-21-10-8-20(9-11-21)28-22-14-17(2)27-25-29-23(30-31(22)25)19-7-4-12-26-15-19/h3-15,28H,1-2H3.
What are the key properties of [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate?
[4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate has a molecular weight of 436.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl] 3-methylbenzoate is sourced from PubChem (CID 53045827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).