1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole

C14H20ClN3 — CID 83183891

IUPAC1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1nc(N2CCC3CCCCC32)ncc1CCl
InChIInChI=1S/C14H20ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h9,11,13H,2-8H2,1H3
InChIKeyRBPUHLKRIPTJBZ-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.29
Rot. Bonds2

About 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole

1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 83183891) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID83183891
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCc1nc(N2CCC3CCCCC32)ncc1CCl
InChIInChI=1S/C14H20ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h9,11,13H,2-8H2,1H3
InChIKeyRBPUHLKRIPTJBZ-UHFFFAOYSA-N
XLogP3.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.29
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-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole (CID 83183891) is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole is Cc1nc(N2CCC3CCCCC32)ncc1CCl.
What is the InChIKey of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is RBPUHLKRIPTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h9,11,13H,2-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole?
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 265.79 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 83183891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).