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

C11H16BrN3O2 — CID 114676280

IUPAC5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
SMILESCN1CCCC1CCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-15-5-2-3-8(15)4-6-17-11-9(12)10(16)13-7-14-11/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyAQKHKMXHDWMLAX-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.40
Rot. Bonds4

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

5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one (PubChem CID 114676280) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
PubChem CID114676280
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
SMILESCN1CCCC1CCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C11H16BrN3O2/c1-15-5-2-3-8(15)4-6-17-11-9(12)10(16)13-7-14-11/h7-8H,2-6H2,1H3,(H,13,14,16)
InChIKeyAQKHKMXHDWMLAX-UHFFFAOYSA-N
XLogP1.40
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxy-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 103241406
4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 103241408
5-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 113792727
5-bromo-4-(pyrrolidin-2-ylmethoxy)-1H-pyrimidin-6-one
CID 114586292
5-bromo-4-(2-piperidin-2-ylethoxy)-1H-pyrimidin-6-one
CID 114586377
5-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 114676278
5-iodo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one
CID 114676279
5-bromo-4-[(1-methylpiperidin-2-yl)methoxy]-1H-pyrimidin-6-one
CID 114676480

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one (CID 114676280) is 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one is CN1CCCC1CCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one?
The InChIKey is AQKHKMXHDWMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-15-5-2-3-8(15)4-6-17-11-9(12)10(16)13-7-14-11/h7-8H,2-6H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one?
5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-pyrimidin-6-one is sourced from PubChem (CID 114676280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).