N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C19H19F2N5O3 — CID 121320011

IUPACN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1cc(C2CCOCC2)n2nc(NCc3ccc4c(c3)OC(F)(F)O4)nc2n1
InChIInChI=1S/C19H19F2N5O3/c1-11-8-14(13-4-6-27-7-5-13)26-18(23-11)24-17(25-26)22-10-12-2-3-15-16(9-12)29-19(20,21)28-15/h2-3,8-9,13H,4-7,10H2,1H3,(H,22,25)
InChIKeyTZQMMYCMTHJMEV-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.26
Rot. Bonds4

About N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 121320011) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121320011
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1cc(C2CCOCC2)n2nc(NCc3ccc4c(c3)OC(F)(F)O4)nc2n1
InChIInChI=1S/C19H19F2N5O3/c1-11-8-14(13-4-6-27-7-5-13)26-18(23-11)24-17(25-26)22-10-12-2-3-15-16(9-12)29-19(20,21)28-15/h2-3,8-9,13H,4-7,10H2,1H3,(H,22,25)
InChIKeyTZQMMYCMTHJMEV-UHFFFAOYSA-N
XLogP3.26
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 121320011) is N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1cc(C2CCOCC2)n2nc(NCc3ccc4c(c3)OC(F)(F)O4)nc2n1.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is TZQMMYCMTHJMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-11-8-14(13-4-6-27-7-5-13)26-18(23-11)24-17(25-26)22-10-12-2-3-15-16(9-12)29-19(20,21)28-15/h2-3,8-9,13H,4-7,10H2,1H3,(H,22,25).
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 403.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 121320011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).