3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one

C15H15IN2O2 — CID 66342896

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC2OCCc3ccccc32)c(=O)c1I
InChIInChI=1S/C15H15IN2O2/c1-10-14(16)15(19)18(9-17-10)8-13-12-5-3-2-4-11(12)6-7-20-13/h2-5,9,13H,6-8H2,1H3
InChIKeyCYJINDAFVADCSK-UHFFFAOYSA-N
MW382.20 g/mol
LogP2.47
Rot. Bonds2

About 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one (PubChem CID 66342896) has the molecular formula C15H15IN2O2 and a molecular weight of 382.20 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
PubChem CID66342896
Molecular FormulaC15H15IN2O2
Molecular Weight382.20 g/mol
Exact Mass382.02
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
SMILESCc1ncn(CC2OCCc3ccccc32)c(=O)c1I
InChIInChI=1S/C15H15IN2O2/c1-10-14(16)15(19)18(9-17-10)8-13-12-5-3-2-4-11(12)6-7-20-13/h2-5,9,13H,6-8H2,1H3
InChIKeyCYJINDAFVADCSK-UHFFFAOYSA-N
XLogP2.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one (CID 66342896) is 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one is Cc1ncn(CC2OCCc3ccccc32)c(=O)c1I.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one?
The InChIKey is CYJINDAFVADCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O2/c1-10-14(16)15(19)18(9-17-10)8-13-12-5-3-2-4-11(12)6-7-20-13/h2-5,9,13H,6-8H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one?
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one has a molecular weight of 382.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).