4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

C10H13BrIN3O — CID 136749175

IUPAC4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)CC1Br
InChIInChI=1S/C10H13BrIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyOJLBITNMJOADBB-UHFFFAOYSA-N
MW398.04 g/mol
LogP1.98
Rot. Bonds1

About 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136749175) has the molecular formula C10H13BrIN3O and a molecular weight of 398.04 g/mol. Its IUPAC name is 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136749175
Molecular FormulaC10H13BrIN3O
Molecular Weight398.04 g/mol
Exact Mass396.93
IUPAC Name4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)CC1Br
InChIInChI=1S/C10H13BrIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyOJLBITNMJOADBB-UHFFFAOYSA-N
XLogP1.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015677
4-(3-bromo-4-methylpiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136749173
5-bromo-4-(3-bromo-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749174
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187
4-[4-(1-bromoethyl)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136772458
5-bromo-4-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772459
4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772460
N-[[1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792774
N-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792775
4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847
5-bromo-4-[(1,4-dimethylpiperidin-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136912697
5-iodo-4-[2-(4-methylpiperidin-1-yl)ethylamino]-1H-pyrimidin-6-one
CID 136954306

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136749175) is 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2I)CC1Br.
What is the InChIKey of 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OJLBITNMJOADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrIN3O/c1-6-2-3-15(4-7(6)11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.04 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136749175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).