5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine

C13H14BrF2N5O — CID 126853538

IUPAC5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
SMILESFC1(F)CCC(c2noc(CNc3ncc(Br)cn3)n2)CC1
InChIInChI=1S/C13H14BrF2N5O/c14-9-5-17-12(18-6-9)19-7-10-20-11(21-22-10)8-1-3-13(15,16)4-2-8/h5-6,8H,1-4,7H2,(H,17,18,19)
InChIKeyUSGNOVUPDFWQPC-UHFFFAOYSA-N
MW374.19 g/mol
LogP3.53
Rot. Bonds4

About 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine (PubChem CID 126853538) has the molecular formula C13H14BrF2N5O and a molecular weight of 374.19 g/mol. Its IUPAC name is 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
PubChem CID126853538
Molecular FormulaC13H14BrF2N5O
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC Name5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine
SMILESFC1(F)CCC(c2noc(CNc3ncc(Br)cn3)n2)CC1
InChIInChI=1S/C13H14BrF2N5O/c14-9-5-17-12(18-6-9)19-7-10-20-11(21-22-10)8-1-3-13(15,16)4-2-8/h5-6,8H,1-4,7H2,(H,17,18,19)
InChIKeyUSGNOVUPDFWQPC-UHFFFAOYSA-N
XLogP3.53
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine (CID 126853538) is 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine is FC1(F)CCC(c2noc(CNc3ncc(Br)cn3)n2)CC1.
What is the InChIKey of 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
The InChIKey is USGNOVUPDFWQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N5O/c14-9-5-17-12(18-6-9)19-7-10-20-11(21-22-10)8-1-3-13(15,16)4-2-8/h5-6,8H,1-4,7H2,(H,17,18,19).
What are the key properties of 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine has a molecular weight of 374.19 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 126853538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).