5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one

C10H14BrN3O2 — CID 136758188

IUPAC5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CO
InChIInChI=1S/C10H14BrN3O2/c1-6-2-3-14(7(6)4-15)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyHNTQZHORUBTDKA-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.74
Rot. Bonds2

About 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one

5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136758188) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.14 g/mol. Its IUPAC name is 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136758188
Molecular FormulaC10H14BrN3O2
Molecular Weight288.14 g/mol
Exact Mass287.03
IUPAC Name5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)C1CO
InChIInChI=1S/C10H14BrN3O2/c1-6-2-3-14(7(6)4-15)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16)
InChIKeyHNTQZHORUBTDKA-UHFFFAOYSA-N
XLogP0.74
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758189
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136758190
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758194
4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758195
5-chloro-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136758196
5-bromo-4-[(1-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136956305
5-bromo-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136958071
5-bromo-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979584
5-bromo-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 137012731
5-Bromo-6-(4-hydroxy-2-methylpyrrolidin-1-yl)pyrimidin-4(1H)-one
CID 165350523

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one (CID 136758188) is 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2Br)C1CO.
What is the InChIKey of 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is HNTQZHORUBTDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-6-2-3-14(7(6)4-15)9-8(11)10(16)13-5-12-9/h5-7,15H,2-4H2,1H3,(H,12,13,16).
What are the key properties of 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 288.14 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136758188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).