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

C20H23F2N5O2 — CID 121320172

IUPACN-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1C(F)F
InChIInChI=1S/C20H23F2N5O2/c1-12-9-16(14-5-7-29-8-6-14)27-20(24-12)25-19(26-27)23-11-13-3-4-17(28-2)15(10-13)18(21)22/h3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,23,26)
InChIKeyJNOMBALKIMNSQT-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.89
Rot. Bonds6

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

N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 121320172) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121320172
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC NameN-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1C(F)F
InChIInChI=1S/C20H23F2N5O2/c1-12-9-16(14-5-7-29-8-6-14)27-20(24-12)25-19(26-27)23-11-13-3-4-17(28-2)15(10-13)18(21)22/h3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,23,26)
InChIKeyJNOMBALKIMNSQT-UHFFFAOYSA-N
XLogP3.89
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 121320172) is N-[[3-(difluoromethyl)-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-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(CNc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1C(F)F.
What is the InChIKey of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is JNOMBALKIMNSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-12-9-16(14-5-7-29-8-6-14)27-20(24-12)25-19(26-27)23-11-13-3-4-17(28-2)15(10-13)18(21)22/h3-4,9-10,14,18H,5-8,11H2,1-2H3,(H,23,26).
What are the key properties of N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 403.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-4-methoxyphenyl]methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 121320172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).