2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one

C10H12BrN3O2 — CID 168504648

IUPAC2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C10H12BrN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15)
InChIKeyGDKXRWWCOIJYBU-UHFFFAOYSA-N
MW286.13 g/mol
LogP0.83
Rot. Bonds2

About 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 168504648) has the molecular formula C10H12BrN3O2 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID168504648
Molecular FormulaC10H12BrN3O2
Molecular Weight286.13 g/mol
Exact Mass285.01
IUPAC Name2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C10H12BrN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15)
InChIKeyGDKXRWWCOIJYBU-UHFFFAOYSA-N
XLogP0.83
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 168506064
4-methyl-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 168709050
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725
4-(bromomethyl)-1-(6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168504461
1-(5-bromo-4,6-dimethyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504642
4-(bromomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
CID 168504311
4-(bromomethyl)-1-(2-methylquinolin-8-yl)pyrrolidin-2-one
CID 168504513
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 168656175
4-(bromomethyl)-1-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168503921
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168504536
6-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-1H-pyridin-2-one
CID 168506181

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one (CID 168504648) is 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N2CC(CBr)CC2=O)n1.
What is the InChIKey of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is GDKXRWWCOIJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2/c1-6-2-8(15)13-10(12-6)14-5-7(4-11)3-9(14)16/h2,7H,3-5H2,1H3,(H,12,13,15).
What are the key properties of 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one?
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 286.13 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 168504648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).