N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine

C16H15F2N5O — CID 72897959

IUPACN-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCc2noc(-c3c(F)cccc3F)n2)ncn1
InChIInChI=1S/C16H15F2N5O/c1-9(2)12-6-13(21-8-20-12)19-7-14-22-16(24-23-14)15-10(17)4-3-5-11(15)18/h3-6,8-9H,7H2,1-2H3,(H,19,20,21)
InChIKeyJICINVYTFHDBKU-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.54
Rot. Bonds5

About N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine

N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 72897959) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID72897959
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(NCc2noc(-c3c(F)cccc3F)n2)ncn1
InChIInChI=1S/C16H15F2N5O/c1-9(2)12-6-13(21-8-20-12)19-7-14-22-16(24-23-14)15-10(17)4-3-5-11(15)18/h3-6,8-9H,7H2,1-2H3,(H,19,20,21)
InChIKeyJICINVYTFHDBKU-UHFFFAOYSA-N
XLogP3.54
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine (CID 72897959) is N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(NCc2noc(-c3c(F)cccc3F)n2)ncn1.
What is the InChIKey of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is JICINVYTFHDBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O/c1-9(2)12-6-13(21-8-20-12)19-7-14-22-16(24-23-14)15-10(17)4-3-5-11(15)18/h3-6,8-9H,7H2,1-2H3,(H,19,20,21).
What are the key properties of N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine?
N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 331.33 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 72897959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).