1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane

C15H24ClN3 — CID 62088333

IUPAC1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane
SMILESCC(C)c1ncc(N2CCCCCCC2)c(CCl)n1
InChIInChI=1S/C15H24ClN3/c1-12(2)15-17-11-14(13(10-16)18-15)19-8-6-4-3-5-7-9-19/h11-12H,3-10H2,1-2H3
InChIKeyYLQIGGJCNWXJPZ-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.11
Rot. Bonds3

About 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane

1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane (PubChem CID 62088333) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane
PubChem CID62088333
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane
SMILESCC(C)c1ncc(N2CCCCCCC2)c(CCl)n1
InChIInChI=1S/C15H24ClN3/c1-12(2)15-17-11-14(13(10-16)18-15)19-8-6-4-3-5-7-9-19/h11-12H,3-10H2,1-2H3
InChIKeyYLQIGGJCNWXJPZ-UHFFFAOYSA-N
XLogP4.11
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane?
The IUPAC name of 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane (CID 62088333) is 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane.
What is the SMILES notation for 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane?
The canonical SMILES for 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane is CC(C)c1ncc(N2CCCCCCC2)c(CCl)n1.
What is the InChIKey of 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane?
The InChIKey is YLQIGGJCNWXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-12(2)15-17-11-14(13(10-16)18-15)19-8-6-4-3-5-7-9-19/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane?
1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane has a molecular weight of 281.83 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-propan-2-ylpyrimidin-5-yl]azocane is sourced from PubChem (CID 62088333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).