N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C19H21F2N5O2 — CID 121320029

IUPACN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(F)c(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)c(F)c1
InChIInChI=1S/C19H21F2N5O2/c1-11-7-17(12-3-5-28-6-4-12)26-19(23-11)24-18(25-26)22-10-14-15(20)8-13(27-2)9-16(14)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,25)
InChIKeyGMUFVNSEVNIALU-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.23
Rot. Bonds5

About N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 121320029) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121320029
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1cc(F)c(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)c(F)c1
InChIInChI=1S/C19H21F2N5O2/c1-11-7-17(12-3-5-28-6-4-12)26-19(23-11)24-18(25-26)22-10-14-15(20)8-13(27-2)9-16(14)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,25)
InChIKeyGMUFVNSEVNIALU-UHFFFAOYSA-N
XLogP3.23
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 121320029) is N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1cc(F)c(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)c(F)c1.
What is the InChIKey of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is GMUFVNSEVNIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-11-7-17(12-3-5-28-6-4-12)26-19(23-11)24-18(25-26)22-10-14-15(20)8-13(27-2)9-16(14)21/h7-9,12H,3-6,10H2,1-2H3,(H,22,25).
What are the key properties of N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 389.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 121320029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).