5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one

C9H9BrClN3O2 — CID 114583367

IUPAC5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
SMILESCN1CCC(n2cnc(Cl)c(Br)c2=O)C1=O
InChIInChI=1S/C9H9BrClN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(11)6(10)9(14)16/h4-5H,2-3H2,1H3
InChIKeyWEDBQKNBBHJVHN-UHFFFAOYSA-N
MW306.55 g/mol
LogP1.06
Rot. Bonds1

About 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one

5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one (PubChem CID 114583367) has the molecular formula C9H9BrClN3O2 and a molecular weight of 306.55 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
PubChem CID114583367
Molecular FormulaC9H9BrClN3O2
Molecular Weight306.55 g/mol
Exact Mass304.96
IUPAC Name5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
SMILESCN1CCC(n2cnc(Cl)c(Br)c2=O)C1=O
InChIInChI=1S/C9H9BrClN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(11)6(10)9(14)16/h4-5H,2-3H2,1H3
InChIKeyWEDBQKNBBHJVHN-UHFFFAOYSA-N
XLogP1.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.55
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
CID 84588378
5-bromo-3-[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
CID 97226118
5-bromo-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-one
CID 97226119
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N,N-diethylpropanamide
CID 113604367
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-cyclopropyl-N-ethylacetamide
CID 113604380
5-Bromo-6-chloro-3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrimidin-4-one
CID 113604394
6-Chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582073
5-Amino-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582511
5,6-Dichloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one
CID 114582939
5-Bromo-6-chloro-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 114583330
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methyl-N-propan-2-ylacetamide
CID 114583353
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N,N-dimethylpropanamide
CID 114583394

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one (CID 114583367) is 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one is CN1CCC(n2cnc(Cl)c(Br)c2=O)C1=O.
What is the InChIKey of 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
The InChIKey is WEDBQKNBBHJVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3O2/c1-13-3-2-5(8(13)15)14-4-12-7(11)6(10)9(14)16/h4-5H,2-3H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one?
5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one has a molecular weight of 306.55 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(1-methyl-2-oxopyrrolidin-3-yl)pyrimidin-4-one is sourced from PubChem (CID 114583367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).