5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine

C15H11F4N5O — CID 146676715

IUPAC5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1c(F)cccc1F
InChIInChI=1S/C15H11F4N5O/c1-7(11-9(16)3-2-4-10(11)17)22-15-20-5-8(6-21-15)13-23-24-14(25-13)12(18)19/h2-7,12H,1H3,(H,20,21,22)/t7-/m0/s1
InChIKeyKRUCSAOKYMGRKK-ZETCQYMHSA-N
MW353.28 g/mol
LogP3.92
Rot. Bonds5

About 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine

5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine (PubChem CID 146676715) has the molecular formula C15H11F4N5O and a molecular weight of 353.28 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
PubChem CID146676715
Molecular FormulaC15H11F4N5O
Molecular Weight353.28 g/mol
Exact Mass353.09
IUPAC Name5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine
SMILESC[C@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1c(F)cccc1F
InChIInChI=1S/C15H11F4N5O/c1-7(11-9(16)3-2-4-10(11)17)22-15-20-5-8(6-21-15)13-23-24-14(25-13)12(18)19/h2-7,12H,1H3,(H,20,21,22)/t7-/m0/s1
InChIKeyKRUCSAOKYMGRKK-ZETCQYMHSA-N
XLogP3.92
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine (CID 146676715) is 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine is C[C@H](Nc1ncc(-c2nnc(C(F)F)o2)cn1)c1c(F)cccc1F.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine?
The InChIKey is KRUCSAOKYMGRKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H11F4N5O/c1-7(11-9(16)3-2-4-10(11)17)22-15-20-5-8(6-21-15)13-23-24-14(25-13)12(18)19/h2-7,12H,1H3,(H,20,21,22)/t7-/m0/s1.
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine?
5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine has a molecular weight of 353.28 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[(1S)-1-(2,6-difluorophenyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 146676715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).