N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C14H18F3N5O — CID 56870318

IUPACN-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC(C)c1noc(C(C)Nc2nccc(CCC(F)(F)F)n2)n1
InChIInChI=1S/C14H18F3N5O/c1-8(2)11-21-12(23-22-11)9(3)19-13-18-7-5-10(20-13)4-6-14(15,16)17/h5,7-9H,4,6H2,1-3H3,(H,18,19,20)
InChIKeyAKEADXDCAFOHKN-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.65
Rot. Bonds6

About N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56870318) has the molecular formula C14H18F3N5O and a molecular weight of 329.33 g/mol. Its IUPAC name is N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56870318
Molecular FormulaC14H18F3N5O
Molecular Weight329.33 g/mol
Exact Mass329.15
IUPAC NameN-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC(C)c1noc(C(C)Nc2nccc(CCC(F)(F)F)n2)n1
InChIInChI=1S/C14H18F3N5O/c1-8(2)11-21-12(23-22-11)9(3)19-13-18-7-5-10(20-13)4-6-14(15,16)17/h5,7-9H,4,6H2,1-3H3,(H,18,19,20)
InChIKeyAKEADXDCAFOHKN-UHFFFAOYSA-N
XLogP3.65
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56870318) is N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CC(C)c1noc(C(C)Nc2nccc(CCC(F)(F)F)n2)n1.
What is the InChIKey of N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is AKEADXDCAFOHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O/c1-8(2)11-21-12(23-22-11)9(3)19-13-18-7-5-10(20-13)4-6-14(15,16)17/h5,7-9H,4,6H2,1-3H3,(H,18,19,20).
What are the key properties of N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 329.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56870318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).