azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

C15H22ClN3O — CID 62021698

IUPACazocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C15H22ClN3O/c1-11(2)14-17-10-12(16)13(18-14)15(20)19-8-6-4-3-5-7-9-19/h10-11H,3-9H2,1-2H3
InChIKeyUISDDFUXFOOUFP-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.66
Rot. Bonds2

About azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone

azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 62021698) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID62021698
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Nameazocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1ncc(Cl)c(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C15H22ClN3O/c1-11(2)14-17-10-12(16)13(18-14)15(20)19-8-6-4-3-5-7-9-19/h10-11H,3-9H2,1-2H3
InChIKeyUISDDFUXFOOUFP-UHFFFAOYSA-N
XLogP3.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone (CID 62021698) is azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1ncc(Cl)c(C(=O)N2CCCCCCC2)n1.
What is the InChIKey of azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is UISDDFUXFOOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-11(2)14-17-10-12(16)13(18-14)15(20)19-8-6-4-3-5-7-9-19/h10-11H,3-9H2,1-2H3.
What are the key properties of azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone?
azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(5-chloro-2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 62021698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).