5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

C10H15IN4O — CID 136956159

IUPAC5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H15IN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyXSJKUMRUUMVNPK-UHFFFAOYSA-N
MW334.16 g/mol
LogP0.74
Rot. Bonds3

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

5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956159) has the molecular formula C10H15IN4O and a molecular weight of 334.16 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956159
Molecular FormulaC10H15IN4O
Molecular Weight334.16 g/mol
Exact Mass334.03
IUPAC Name5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCN1CCC(CNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C10H15IN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16)
InChIKeyXSJKUMRUUMVNPK-UHFFFAOYSA-N
XLogP0.74
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 50.74
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-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136956159) is 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is CN1CCC(CNc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is XSJKUMRUUMVNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN4O/c1-15-3-2-7(5-15)4-12-9-8(11)10(16)14-6-13-9/h6-7H,2-5H2,1H3,(H2,12,13,14,16).
What are the key properties of 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 334.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(1-methylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).