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

C10H13ClIN3O — CID 136758184

IUPAC4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1CCl
InChIInChI=1S/C10H13ClIN3O/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)
InChIKeyBOLAGSDUPOZIDJ-UHFFFAOYSA-N
MW353.59 g/mol
LogP1.83
Rot. Bonds2

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

4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136758184) has the molecular formula C10H13ClIN3O and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136758184
Molecular FormulaC10H13ClIN3O
Molecular Weight353.59 g/mol
Exact Mass352.98
IUPAC Name4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1CCl
InChIInChI=1S/C10H13ClIN3O/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)
InChIKeyBOLAGSDUPOZIDJ-UHFFFAOYSA-N
XLogP1.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 51.83
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-[[2-(chloromethyl)cyclopentyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747498
4-(3-chloro-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749172
5-bromo-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758183
4-[4-(1-chloroethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772457
4-[(2-chloro-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136817749
4-[(1-chloro-4-methylpentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136848619
5-chloro-4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136880714
4-[(5-chloro-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901091
4-[(2-chloro-4-methylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136912660
4-(3-ethylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136958091
5-chloro-4-(2,4-dimethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136971633
4-(2,4-dimethylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136971635

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136758184) is 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2I)C1CCl.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BOLAGSDUPOZIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClIN3O/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-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 353.59 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136758184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).