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

C19H21F2N5O2 — CID 121320267

IUPAC5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C(F)F)cc(C4CCOCC4)n3n2)cc1
InChIInChI=1S/C19H21F2N5O2/c1-27-14-4-2-12(3-5-14)11-22-18-24-19-23-15(17(20)21)10-16(26(19)25-18)13-6-8-28-9-7-13/h2-5,10,13,17H,6-9,11H2,1H3,(H,22,25)
InChIKeyMSYXJZZPNCLQBR-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.58
Rot. Bonds6

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

5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 121320267) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID121320267
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nc3nc(C(F)F)cc(C4CCOCC4)n3n2)cc1
InChIInChI=1S/C19H21F2N5O2/c1-27-14-4-2-12(3-5-14)11-22-18-24-19-23-15(17(20)21)10-16(26(19)25-18)13-6-8-28-9-7-13/h2-5,10,13,17H,6-9,11H2,1H3,(H,22,25)
InChIKeyMSYXJZZPNCLQBR-UHFFFAOYSA-N
XLogP3.58
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 121320267) is 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccc(CNc2nc3nc(C(F)F)cc(C4CCOCC4)n3n2)cc1.
What is the InChIKey of 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is MSYXJZZPNCLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-27-14-4-2-12(3-5-14)11-22-18-24-19-23-15(17(20)21)10-16(26(19)25-18)13-6-8-28-9-7-13/h2-5,10,13,17H,6-9,11H2,1H3,(H,22,25).
What are the key properties of 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(difluoromethyl)-N-[(4-methoxyphenyl)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 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 121320267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).