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

C11H17IN4O — CID 136956157

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN1CCC(CNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H17IN4O/c1-2-16-4-3-8(6-16)5-13-10-9(12)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H2,13,14,15,17)
InChIKeyXJCPZVOUHDUCFN-UHFFFAOYSA-N
MW348.19 g/mol
LogP1.13
Rot. Bonds4

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

4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136956157) has the molecular formula C11H17IN4O and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136956157
Molecular FormulaC11H17IN4O
Molecular Weight348.19 g/mol
Exact Mass348.04
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCCN1CCC(CNc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C11H17IN4O/c1-2-16-4-3-8(6-16)5-13-10-9(12)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H2,13,14,15,17)
InChIKeyXJCPZVOUHDUCFN-UHFFFAOYSA-N
XLogP1.13
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 51.13
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 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136956157) is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is CCN1CCC(CNc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is XJCPZVOUHDUCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O/c1-2-16-4-3-8(6-16)5-13-10-9(12)11(17)15-7-14-10/h7-8H,2-6H2,1H3,(H2,13,14,15,17).
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 348.19 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136956157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).