5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one

C11H16IN5O2 — CID 136977633

IUPAC5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(=O)N1CCNCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN5O2/c1-16(10-9(12)11(19)15-7-14-10)6-8(18)17-4-2-13-3-5-17/h7,13H,2-6H2,1H3,(H,14,15,19)
InChIKeyRPLJCIOFPRQZAA-UHFFFAOYSA-N
MW377.19 g/mol
LogP-0.76
Rot. Bonds3

About 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136977633) has the molecular formula C11H16IN5O2 and a molecular weight of 377.19 g/mol. Its IUPAC name is 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
PubChem CID136977633
Molecular FormulaC11H16IN5O2
Molecular Weight377.19 g/mol
Exact Mass377.03
IUPAC Name5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CC(=O)N1CCNCC1)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H16IN5O2/c1-16(10-9(12)11(19)15-7-14-10)6-8(18)17-4-2-13-3-5-17/h7,13H,2-6H2,1H3,(H,14,15,19)
InChIKeyRPLJCIOFPRQZAA-UHFFFAOYSA-N
XLogP-0.76
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one (CID 136977633) is 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one is CN(CC(=O)N1CCNCC1)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is RPLJCIOFPRQZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5O2/c1-16(10-9(12)11(19)15-7-14-10)6-8(18)17-4-2-13-3-5-17/h7,13H,2-6H2,1H3,(H,14,15,19).
What are the key properties of 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 377.19 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136977633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).