5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one

C9H11BrN4O2 — CID 136956821

IUPAC5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=C1CCC(CNc2nc[nH]c(=O)c2Br)N1
InChIInChI=1S/C9H11BrN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyIXNVLUKDVVIWFG-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.22
Rot. Bonds3

About 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956821) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956821
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=C1CCC(CNc2nc[nH]c(=O)c2Br)N1
InChIInChI=1S/C9H11BrN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16)
InChIKeyIXNVLUKDVVIWFG-UHFFFAOYSA-N
XLogP0.22
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136956821) is 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one is O=C1CCC(CNc2nc[nH]c(=O)c2Br)N1.
What is the InChIKey of 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is IXNVLUKDVVIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c10-7-8(12-4-13-9(7)16)11-3-5-1-2-6(15)14-5/h4-5H,1-3H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 287.12 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(5-oxopyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).