4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one

C9H11BrClN3O — CID 136971974

IUPAC4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CBr)c1Cl
InChIInChI=1S/C9H11BrClN3O/c10-4-6-2-1-3-14(6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyPQNIIZYIGQBAQJ-UHFFFAOYSA-N
MW292.56 g/mol
LogP1.79
Rot. Bonds2

About 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one

4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136971974) has the molecular formula C9H11BrClN3O and a molecular weight of 292.56 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136971974
Molecular FormulaC9H11BrClN3O
Molecular Weight292.56 g/mol
Exact Mass290.98
IUPAC Name4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CBr)c1Cl
InChIInChI=1S/C9H11BrClN3O/c10-4-6-2-1-3-14(6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyPQNIIZYIGQBAQJ-UHFFFAOYSA-N
XLogP1.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136971974) is 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC2CBr)c1Cl.
What is the InChIKey of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is PQNIIZYIGQBAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O/c10-4-6-2-1-3-14(6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 292.56 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136971974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).