2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol

C12H14F2N6O2 — CID 67037481

IUPAC2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol
SMILESCC1CN(c2noc(C(F)F)n2)CCN1c1ncc(O)cn1
InChIInChI=1S/C12H14F2N6O2/c1-7-6-19(12-17-10(9(13)14)22-18-12)2-3-20(7)11-15-4-8(21)5-16-11/h4-5,7,9,21H,2-3,6H2,1H3
InChIKeyRPGQFMQPUJQKFA-UHFFFAOYSA-N
MW312.28 g/mol
LogP1.22
Rot. Bonds3

About 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol

2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol (PubChem CID 67037481) has the molecular formula C12H14F2N6O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol
PubChem CID67037481
Molecular FormulaC12H14F2N6O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol
SMILESCC1CN(c2noc(C(F)F)n2)CCN1c1ncc(O)cn1
InChIInChI=1S/C12H14F2N6O2/c1-7-6-19(12-17-10(9(13)14)22-18-12)2-3-20(7)11-15-4-8(21)5-16-11/h4-5,7,9,21H,2-3,6H2,1H3
InChIKeyRPGQFMQPUJQKFA-UHFFFAOYSA-N
XLogP1.22
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol?
The IUPAC name of 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol (CID 67037481) is 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol.
What is the SMILES notation for 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol?
The canonical SMILES for 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol is CC1CN(c2noc(C(F)F)n2)CCN1c1ncc(O)cn1.
What is the InChIKey of 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol?
The InChIKey is RPGQFMQPUJQKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6O2/c1-7-6-19(12-17-10(9(13)14)22-18-12)2-3-20(7)11-15-4-8(21)5-16-11/h4-5,7,9,21H,2-3,6H2,1H3.
What are the key properties of 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol?
2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol has a molecular weight of 312.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2-methylpiperazin-1-yl]pyrimidin-5-ol is sourced from PubChem (CID 67037481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).