2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine

C13H8Cl2FN5O — CID 87330357

IUPAC2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCc1noc(-c2cccc(F)c2Nc2nc(Cl)ncc2Cl)n1
InChIInChI=1S/C13H8Cl2FN5O/c1-6-18-12(22-21-6)7-3-2-4-9(16)10(7)19-11-8(14)5-17-13(15)20-11/h2-5H,1H3,(H,17,19,20)
InChIKeyJPVVUIGOTVFPBR-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.02
Rot. Bonds3

About 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine

2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine (PubChem CID 87330357) has the molecular formula C13H8Cl2FN5O and a molecular weight of 340.15 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
PubChem CID87330357
Molecular FormulaC13H8Cl2FN5O
Molecular Weight340.15 g/mol
Exact Mass339.01
IUPAC Name2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine
SMILESCc1noc(-c2cccc(F)c2Nc2nc(Cl)ncc2Cl)n1
InChIInChI=1S/C13H8Cl2FN5O/c1-6-18-12(22-21-6)7-3-2-4-9(16)10(7)19-11-8(14)5-17-13(15)20-11/h2-5H,1H3,(H,17,19,20)
InChIKeyJPVVUIGOTVFPBR-UHFFFAOYSA-N
XLogP4.02
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine (CID 87330357) is 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine is Cc1noc(-c2cccc(F)c2Nc2nc(Cl)ncc2Cl)n1.
What is the InChIKey of 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
The InChIKey is JPVVUIGOTVFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN5O/c1-6-18-12(22-21-6)7-3-2-4-9(16)10(7)19-11-8(14)5-17-13(15)20-11/h2-5H,1H3,(H,17,19,20).
What are the key properties of 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine?
2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine has a molecular weight of 340.15 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-fluoro-6-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 87330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).