6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C13H12IN3O — CID 155340679

IUPAC6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CN(c1cccc(I)c1)CC2
InChIInChI=1S/C13H12IN3O/c14-9-2-1-3-10(6-9)17-5-4-12-11(7-17)13(18)16-8-15-12/h1-3,6,8H,4-5,7H2,(H,15,16,18)
InChIKeyJLTWFUOYFBODCO-UHFFFAOYSA-N
MW353.16 g/mol
LogP1.94
Rot. Bonds1

About 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 155340679) has the molecular formula C13H12IN3O and a molecular weight of 353.16 g/mol. Its IUPAC name is 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID155340679
Molecular FormulaC13H12IN3O
Molecular Weight353.16 g/mol
Exact Mass353.00
IUPAC Name6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CN(c1cccc(I)c1)CC2
InChIInChI=1S/C13H12IN3O/c14-9-2-1-3-10(6-9)17-5-4-12-11(7-17)13(18)16-8-15-12/h1-3,6,8H,4-5,7H2,(H,15,16,18)
InChIKeyJLTWFUOYFBODCO-UHFFFAOYSA-N
XLogP1.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 155340679) is 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1CN(c1cccc(I)c1)CC2.
What is the InChIKey of 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JLTWFUOYFBODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O/c14-9-2-1-3-10(6-9)17-5-4-12-11(7-17)13(18)16-8-15-12/h1-3,6,8H,4-5,7H2,(H,15,16,18).
What are the key properties of 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 353.16 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 155340679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).