5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one

C11H11IN4O — CID 137011180

IUPAC5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1cnccc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H11IN4O/c1-7-4-13-3-2-8(7)5-14-10-9(12)11(17)16-6-15-10/h2-4,6H,5H2,1H3,(H2,14,15,16,17)
InChIKeyGHDMDHPBKLMSQB-UHFFFAOYSA-N
MW342.14 g/mol
LogP1.69
Rot. Bonds3

About 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one

5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 137011180) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one
PubChem CID137011180
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one
SMILESCc1cnccc1CNc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H11IN4O/c1-7-4-13-3-2-8(7)5-14-10-9(12)11(17)16-6-15-10/h2-4,6H,5H2,1H3,(H2,14,15,16,17)
InChIKeyGHDMDHPBKLMSQB-UHFFFAOYSA-N
XLogP1.69
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one (CID 137011180) is 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one is Cc1cnccc1CNc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is GHDMDHPBKLMSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IN4O/c1-7-4-13-3-2-8(7)5-14-10-9(12)11(17)16-6-15-10/h2-4,6H,5H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 342.14 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-methyl-4-pyridinyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137011180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).