4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine

C19H25ClFN5O — CID 166977496

IUPAC4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine
SMILESCC(C)(F)c1nc(C23CCCC(C2)C(CNc2nccc(Cl)n2)CC3)no1
InChIInChI=1S/C19H25ClFN5O/c1-18(2,21)16-25-15(26-27-16)19-7-3-4-12(10-19)13(5-8-19)11-23-17-22-9-6-14(20)24-17/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyYPRYDVYUGGCPQE-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.67
Rot. Bonds5

About 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine

4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine (PubChem CID 166977496) has the molecular formula C19H25ClFN5O and a molecular weight of 393.89 g/mol. Its IUPAC name is 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine
PubChem CID166977496
Molecular FormulaC19H25ClFN5O
Molecular Weight393.89 g/mol
Exact Mass393.17
IUPAC Name4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine
SMILESCC(C)(F)c1nc(C23CCCC(C2)C(CNc2nccc(Cl)n2)CC3)no1
InChIInChI=1S/C19H25ClFN5O/c1-18(2,21)16-25-15(26-27-16)19-7-3-4-12(10-19)13(5-8-19)11-23-17-22-9-6-14(20)24-17/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,22,23,24)
InChIKeyYPRYDVYUGGCPQE-UHFFFAOYSA-N
XLogP4.67
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine (CID 166977496) is 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine is CC(C)(F)c1nc(C23CCCC(C2)C(CNc2nccc(Cl)n2)CC3)no1.
What is the InChIKey of 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine?
The InChIKey is YPRYDVYUGGCPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFN5O/c1-18(2,21)16-25-15(26-27-16)19-7-3-4-12(10-19)13(5-8-19)11-23-17-22-9-6-14(20)24-17/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine?
4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine has a molecular weight of 393.89 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-2-bicyclo[3.3.1]nonanyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 166977496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).