5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136956875

IUPAC5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC2CO)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-6-15-11(9)17)13-4-7-2-1-3-8(7)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyWYHQRRQYTVENFG-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.35
Rot. Bonds4

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

5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136956875) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136956875
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC2CO)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-6-15-11(9)17)13-4-7-2-1-3-8(7)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17)
InChIKeyWYHQRRQYTVENFG-UHFFFAOYSA-N
XLogP1.35
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one (CID 136956875) is 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCC2CO)c1Br.
What is the InChIKey of 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is WYHQRRQYTVENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-9-10(14-6-15-11(9)17)13-4-7-2-1-3-8(7)5-16/h6-8,16H,1-5H2,(H2,13,14,15,17).
What are the key properties of 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).