2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline

C13H12IN3 — CID 115620482

IUPAC2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESIc1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C13H12IN3/c14-12-7-15-13(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2
InChIKeyHJHIPCRUEFNVCH-UHFFFAOYSA-N
MW337.16 g/mol
LogP2.64
Rot. Bonds1

About 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline

2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 115620482) has the molecular formula C13H12IN3 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID115620482
Molecular FormulaC13H12IN3
Molecular Weight337.16 g/mol
Exact Mass337.01
IUPAC Name2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESIc1cnc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C13H12IN3/c14-12-7-15-13(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2
InChIKeyHJHIPCRUEFNVCH-UHFFFAOYSA-N
XLogP2.64
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline (CID 115620482) is 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline is Ic1cnc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is HJHIPCRUEFNVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3/c14-12-7-15-13(16-8-12)17-6-5-10-3-1-2-4-11(10)9-17/h1-4,7-8H,5-6,9H2.
What are the key properties of 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline?
2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.16 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodopyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 115620482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).