5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one

C16H12IN3O — CID 136775644

IUPAC5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(-c3ccccc3)c(I)c(=O)[nH]2)cn1
InChIInChI=1S/C16H12IN3O/c1-10-7-8-12(9-18-10)15-19-14(13(17)16(21)20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20,21)
InChIKeyAJOFEXPMHQPKME-UHFFFAOYSA-N
MW389.20 g/mol
LogP3.41
Rot. Bonds2

About 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one

5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one (PubChem CID 136775644) has the molecular formula C16H12IN3O and a molecular weight of 389.20 g/mol. Its IUPAC name is 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one
PubChem CID136775644
Molecular FormulaC16H12IN3O
Molecular Weight389.20 g/mol
Exact Mass389.00
IUPAC Name5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one
SMILESCc1ccc(-c2nc(-c3ccccc3)c(I)c(=O)[nH]2)cn1
InChIInChI=1S/C16H12IN3O/c1-10-7-8-12(9-18-10)15-19-14(13(17)16(21)20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20,21)
InChIKeyAJOFEXPMHQPKME-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 53.41
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 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one (CID 136775644) is 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one is Cc1ccc(-c2nc(-c3ccccc3)c(I)c(=O)[nH]2)cn1.
What is the InChIKey of 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is AJOFEXPMHQPKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3O/c1-10-7-8-12(9-18-10)15-19-14(13(17)16(21)20-15)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20,21).
What are the key properties of 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one?
5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 389.20 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(6-methyl-3-pyridinyl)-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136775644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).