4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one

C11H14BrN3O3 — CID 168504255

IUPAC4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one
SMILESCOc1cc(OC)nc(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C11H14BrN3O3/c1-17-8-4-9(18-2)14-11(13-8)15-6-7(5-12)3-10(15)16/h4,7H,3,5-6H2,1-2H3
InChIKeyOHVVPNOFQHCBSD-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.24
Rot. Bonds4

About 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one

4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one (PubChem CID 168504255) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one
PubChem CID168504255
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one
SMILESCOc1cc(OC)nc(N2CC(CBr)CC2=O)n1
InChIInChI=1S/C11H14BrN3O3/c1-17-8-4-9(18-2)14-11(13-8)15-6-7(5-12)3-10(15)16/h4,7H,3,5-6H2,1-2H3
InChIKeyOHVVPNOFQHCBSD-UHFFFAOYSA-N
XLogP1.24
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-Dimethoxypyrimidin-2-yl)pyrrolidine-2,5-dione
CID 90342170
4,6-Dimethoxy-2-pyrrolidin-1-ylpyrimidine
CID 90342261
(4R)-4-[[(4-methoxypyrimidin-2-yl)-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 129624523
2-[3-(4,4-Difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine
CID 168055518
2-[3-(Difluoromethyl)pyrrolidin-1-yl]-4,6-dimethoxypyrimidine
CID 168055732
[1-(4,6-Dimethoxypyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675762
1-(4,6-dimethoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 4114157
1-[1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-3-yl]-N,N-dimethylmethanamine
CID 132416539
1-(4,6-Dimethoxypyrimidin-2-yl)piperidin-2-one
CID 135210790
1-(4,6-Dimethoxypyrimidin-2-yl)-5-methylidenepyrrolidin-2-one
CID 135210791
N-(4,6-dimethoxypyrimidin-2-yl)-N-[2-(dimethylamino)ethyl]acetamide
CID 141146722
N-(4,6-dimethoxypyrimidin-2-yl)-N-[2-(dimethylamino)ethyl]propanamide
CID 141146724

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one (CID 168504255) is 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one is COc1cc(OC)nc(N2CC(CBr)CC2=O)n1.
What is the InChIKey of 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one?
The InChIKey is OHVVPNOFQHCBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-17-8-4-9(18-2)14-11(13-8)15-6-7(5-12)3-10(15)16/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one has a molecular weight of 316.16 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4,6-dimethoxypyrimidin-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168504255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).