1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole

C14H14ClN3 — CID 83184652

IUPAC1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole
SMILESCc1nc(N2CCc3ccccc32)ncc1CCl
InChIInChI=1S/C14H14ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h2-5,9H,6-8H2,1H3
InChIKeyKPCFZGKSKTUZPB-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.22
Rot. Bonds2

About 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole

1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole (PubChem CID 83184652) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole.

Molecular Properties

Compound Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole
PubChem CID83184652
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole
SMILESCc1nc(N2CCc3ccccc32)ncc1CCl
InChIInChI=1S/C14H14ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h2-5,9H,6-8H2,1H3
InChIKeyKPCFZGKSKTUZPB-UHFFFAOYSA-N
XLogP3.22
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.22
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-dihydroindole?
The IUPAC name of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole (CID 83184652) is 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole.
What is the SMILES notation for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole?
The canonical SMILES for 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole is Cc1nc(N2CCc3ccccc32)ncc1CCl.
What is the InChIKey of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole?
The InChIKey is KPCFZGKSKTUZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-10-12(8-15)9-16-14(17-10)18-7-6-11-4-2-3-5-13(11)18/h2-5,9H,6-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole?
1-[5-(chloromethyl)-4-methylpyrimidin-2-yl]-2,3-dihydroindole has a molecular weight of 259.74 g/mol, XLogP of 3.22, 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-dihydroindole is sourced from PubChem (CID 83184652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).