5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

C9H11IN4O2 — CID 136864279

IUPAC5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2I)C1=O
InChIInChI=1S/C9H11IN4O2/c1-14-3-2-5(9(14)16)13-7-6(10)8(15)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15)
InChIKeyHEHLSVDIRFMRNE-UHFFFAOYSA-N
MW334.12 g/mol
LogP0.02
Rot. Bonds2

About 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136864279) has the molecular formula C9H11IN4O2 and a molecular weight of 334.12 g/mol. Its IUPAC name is 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136864279
Molecular FormulaC9H11IN4O2
Molecular Weight334.12 g/mol
Exact Mass333.99
IUPAC Name5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN1CCC(Nc2nc[nH]c(=O)c2I)C1=O
InChIInChI=1S/C9H11IN4O2/c1-14-3-2-5(9(14)16)13-7-6(10)8(15)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15)
InChIKeyHEHLSVDIRFMRNE-UHFFFAOYSA-N
XLogP0.02
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-Chloro-5-iodo-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114583794
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
5-amino-4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136679993
5-iodo-4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136679997
4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136679999
N-ethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136713574
5-iodo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731506
5-iodo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780971
5-iodo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780978
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136780985
5-iodo-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780993
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136781012

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136864279) is 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CN1CCC(Nc2nc[nH]c(=O)c2I)C1=O.
What is the InChIKey of 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HEHLSVDIRFMRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O2/c1-14-3-2-5(9(14)16)13-7-6(10)8(15)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 334.12 g/mol, XLogP of 0.02, 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-methyl-2-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136864279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).