N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C23H22FN5O2 — CID 46352567

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22FN5O2/c1-3-18-14(2)26-23-27-21(11-15-5-4-6-17(24)9-15)28-29(23)22(18)25-12-16-7-8-19-20(10-16)31-13-30-19/h4-10,25H,3,11-13H2,1-2H3
InChIKeyDMGPEKDLFZCUJE-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.07
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 46352567) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID46352567
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H22FN5O2/c1-3-18-14(2)26-23-27-21(11-15-5-4-6-17(24)9-15)28-29(23)22(18)25-12-16-7-8-19-20(10-16)31-13-30-19/h4-10,25H,3,11-13H2,1-2H3
InChIKeyDMGPEKDLFZCUJE-UHFFFAOYSA-N
XLogP4.07
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 46352567) is N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1c(C)nc2nc(Cc3cccc(F)c3)nn2c1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DMGPEKDLFZCUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-3-18-14(2)26-23-27-21(11-15-5-4-6-17(24)9-15)28-29(23)22(18)25-12-16-7-8-19-20(10-16)31-13-30-19/h4-10,25H,3,11-13H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 419.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-2-[(3-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 46352567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).