5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one

C9H13IN4O — CID 136842976

IUPAC5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc[nH]c(=O)c2I)CCN1
InChIInChI=1S/C9H13IN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15)/t6-/m0/s1
InChIKeyNTSWZUTVJLIHFT-LURJTMIESA-N
MW320.13 g/mol
LogP0.17
Rot. Bonds1

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

5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136842976) has the molecular formula C9H13IN4O and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID136842976
Molecular FormulaC9H13IN4O
Molecular Weight320.13 g/mol
Exact Mass320.01
IUPAC Name5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one
SMILESC[C@H]1CN(c2nc[nH]c(=O)c2I)CCN1
InChIInChI=1S/C9H13IN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15)/t6-/m0/s1
InChIKeyNTSWZUTVJLIHFT-LURJTMIESA-N
XLogP0.17
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 50.17
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

5-iodo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136957806
3-Methyl-6-piperazin-1-ylpyrimidin-4-one
CID 117713852
6-(4-Methylpiperazin-1-yl)-3,4-dihydropyrimidin-4-one
CID 136102577
6-Amino-5-iodo-3-methyl-2-piperazin-1-ylpyrimidin-4-one
CID 175603032
5-methyl-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 177783270
5-methyl-4-piperazin-1-yl-1H-pyrimidin-6-one;hydrochloride
CID 177783535
5-Iodo-6-methyl-3-(2-piperazin-1-ylethyl)pyrimidin-4-one
CID 66340445
5-amino-4-(4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135786493
5-amino-4-(4-ethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 135786494
2-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetamide
CID 136713544
N-ethyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylpropanamide
CID 136713574
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726420

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one (CID 136842976) is 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one is C[C@H]1CN(c2nc[nH]c(=O)c2I)CCN1.
What is the InChIKey of 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is NTSWZUTVJLIHFT-LURJTMIESA-N. The full InChI is InChI=1S/C9H13IN4O/c1-6-4-14(3-2-11-6)8-7(10)9(15)13-5-12-8/h5-6,11H,2-4H2,1H3,(H,12,13,15)/t6-/m0/s1.
What are the key properties of 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one?
5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 320.13 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3S)-3-methylpiperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).