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

C22H20FN5O2 — CID 50800208

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(Cc3cccc(F)c3)nn2c(NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C22H20FN5O2/c1-13-14(2)25-22-26-20(10-15-4-3-5-17(23)8-15)27-28(22)21(13)24-11-16-6-7-18-19(9-16)30-12-29-18/h3-9,24H,10-12H2,1-2H3
InChIKeyZOMFKTJDUJRQTE-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.81
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 50800208) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID50800208
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(Cc3cccc(F)c3)nn2c(NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C22H20FN5O2/c1-13-14(2)25-22-26-20(10-15-4-3-5-17(23)8-15)27-28(22)21(13)24-11-16-6-7-18-19(9-16)30-12-29-18/h3-9,24H,10-12H2,1-2H3
InChIKeyZOMFKTJDUJRQTE-UHFFFAOYSA-N
XLogP3.81
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 50800208) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2nc(Cc3cccc(F)c3)nn2c(NCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZOMFKTJDUJRQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-13-14(2)25-22-26-20(10-15-4-3-5-17(23)8-15)27-28(22)21(13)24-11-16-6-7-18-19(9-16)30-12-29-18/h3-9,24H,10-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 405.43 g/mol, XLogP of 3.81, 5 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)-2-[(3-fluorophenyl)methyl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 50800208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).