5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one

C11H14Br2N2O2 — CID 66309336

IUPAC5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H14Br2N2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2
InChIKeySKLSONHQASACCE-UHFFFAOYSA-N
MW366.05 g/mol
LogP2.20
Rot. Bonds3

About 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one

5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one (PubChem CID 66309336) has the molecular formula C11H14Br2N2O2 and a molecular weight of 366.05 g/mol. Its IUPAC name is 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
PubChem CID66309336
Molecular FormulaC11H14Br2N2O2
Molecular Weight366.05 g/mol
Exact Mass363.94
IUPAC Name5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H14Br2N2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2
InChIKeySKLSONHQASACCE-UHFFFAOYSA-N
XLogP2.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.05
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(Bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
CID 65006828
5-Bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]-2-methylpyrimidin-4-one
CID 66309856
5-Bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]-6-methylpyrimidin-4-one
CID 66310013
5-Bromo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 66310077
5-Bromo-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 66310629
3-[[4-(Bromomethyl)oxan-4-yl]methyl]-5-iodopyrimidin-4-one
CID 66310760
3-[[4-(Bromomethyl)oxan-4-yl]methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340908
5-Bromo-3-[[4-(sulfanylmethyl)oxan-4-yl]methyl]pyrimidin-4-one
CID 80031192

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one (CID 66309336) is 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one is O=c1c(Br)cncn1CC1(CBr)CCOCC1.
What is the InChIKey of 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The InChIKey is SKLSONHQASACCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2O2/c12-6-11(1-3-17-4-2-11)7-15-8-14-5-9(13)10(15)16/h5,8H,1-4,6-7H2.
What are the key properties of 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one has a molecular weight of 366.05 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 66309336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).