4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C10H13BrIN3O — CID 136758187

IUPAC4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1CBr
InChIInChI=1S/C10H13BrIN3O/c1-6-2-3-15(7(6)4-11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyJFCMWMOQTBCTGT-UHFFFAOYSA-N
MW398.04 g/mol
LogP1.98
Rot. Bonds2

About 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136758187) has the molecular formula C10H13BrIN3O and a molecular weight of 398.04 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136758187
Molecular FormulaC10H13BrIN3O
Molecular Weight398.04 g/mol
Exact Mass396.93
IUPAC Name4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1CBr
InChIInChI=1S/C10H13BrIN3O/c1-6-2-3-15(7(6)4-11)9-8(12)10(16)14-5-13-9/h5-7H,2-4H2,1H3,(H,13,14,16)
InChIKeyJFCMWMOQTBCTGT-UHFFFAOYSA-N
XLogP1.98
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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'}

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Related Compounds

4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749175
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136758185
5-bromo-4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758186
4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772460
4-[5-bromopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829847
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136880706
4-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136880709
4-[3-(2-aminoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136929467
5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136957575
5-iodo-4-(3-propylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958079
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087
4-(3-ethylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136958091

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136758187) is 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2I)C1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is JFCMWMOQTBCTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrIN3O/c1-6-2-3-15(7(6)4-11)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-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 398.04 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136758187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).