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

C9H13IN4O — CID 136956424

IUPAC5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H13IN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyDFDMQIHLPHDUMX-UHFFFAOYSA-N
MW320.13 g/mol
LogP0.49
Rot. Bonds2

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

5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136956424) has the molecular formula C9H13IN4O and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136956424
Molecular FormulaC9H13IN4O
Molecular Weight320.13 g/mol
Exact Mass320.01
IUPAC Name5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H13IN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyDFDMQIHLPHDUMX-UHFFFAOYSA-N
XLogP0.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.49
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)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136956424) is 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CN1CCC(Nc2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is DFDMQIHLPHDUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4O/c1-14-3-2-6(4-14)13-8-7(10)9(15)12-5-11-8/h5-6H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 320.13 g/mol, XLogP of 0.49, 2 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)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).