5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one

C10H12IN3O — CID 136739246

IUPAC5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one
SMILESCC1=CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H12IN3O/c1-7-3-2-4-14(5-7)9-8(11)10(15)13-6-12-9/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyAIEWEXUDJOCUHO-UHFFFAOYSA-N
MW317.13 g/mol
LogP1.53
Rot. Bonds1

About 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136739246) has the molecular formula C10H12IN3O and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one
PubChem CID136739246
Molecular FormulaC10H12IN3O
Molecular Weight317.13 g/mol
Exact Mass317.00
IUPAC Name5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one
SMILESCC1=CCCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H12IN3O/c1-7-3-2-4-14(5-7)9-8(11)10(15)13-6-12-9/h3,6H,2,4-5H2,1H3,(H,12,13,15)
InChIKeyAIEWEXUDJOCUHO-UHFFFAOYSA-N
XLogP1.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one (CID 136739246) is 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one is CC1=CCCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is AIEWEXUDJOCUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O/c1-7-3-2-4-14(5-7)9-8(11)10(15)13-6-12-9/h3,6H,2,4-5H2,1H3,(H,12,13,15).
What are the key properties of 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 317.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136739246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).