5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one

C10H13BrN2O3 — CID 116745487

IUPAC5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(Br)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C10H13BrN2O3/c1-15-10(2-4-16-5-3-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyPXKUBWBYCBXDKW-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.18
Rot. Bonds2

About 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one

5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one (PubChem CID 116745487) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
PubChem CID116745487
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Name5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
SMILESCOC1(c2ncc(Br)c(=O)[nH]2)CCOCC1
InChIInChI=1S/C10H13BrN2O3/c1-15-10(2-4-16-5-3-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyPXKUBWBYCBXDKW-UHFFFAOYSA-N
XLogP1.18
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-2-(oxan-4-yl)pyrimidin-4-ol
CID 66316361
5-bromo-2-(2-methyloxolan-2-yl)-1H-pyrimidin-6-one
CID 80167301
5-bromo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80691238
5-bromo-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609933
5-bromo-2-(4-ethoxyoxan-4-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559552
2-(4-ethoxyoxan-4-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563471
5-(aminomethyl)-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 113563476
5-amino-2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 114207008
5-bromo-2-(1-methoxycyclobutyl)-1H-pyrimidin-6-one
CID 116705907
5-bromo-2-(2-ethoxypropan-2-yl)-1H-pyrimidin-6-one
CID 116705909
2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 116744922
2-(4-ethoxyoxan-4-yl)-1H-pyrimidin-6-one
CID 116744926

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one (CID 116745487) is 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one is COC1(c2ncc(Br)c(=O)[nH]2)CCOCC1.
What is the InChIKey of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is PXKUBWBYCBXDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-15-10(2-4-16-5-3-10)9-12-6-7(11)8(14)13-9/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one?
5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 289.13 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methoxyoxan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116745487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).