1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione

C11H14BrClN2O3 — CID 66425545

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC2(CBr)CCOCC2)cc1Cl
InChIInChI=1S/C11H14BrClN2O3/c12-6-11(1-3-18-4-2-11)7-15-5-8(13)9(16)14-10(15)17/h5H,1-4,6-7H2,(H,14,16,17)
InChIKeyOQXDFAKCWGWCMQ-UHFFFAOYSA-N
MW337.60 g/mol
LogP1.38
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione

1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66425545) has the molecular formula C11H14BrClN2O3 and a molecular weight of 337.60 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione
PubChem CID66425545
Molecular FormulaC11H14BrClN2O3
Molecular Weight337.60 g/mol
Exact Mass335.99
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CC2(CBr)CCOCC2)cc1Cl
InChIInChI=1S/C11H14BrClN2O3/c12-6-11(1-3-18-4-2-11)7-15-5-8(13)9(16)14-10(15)17/h5H,1-4,6-7H2,(H,14,16,17)
InChIKeyOQXDFAKCWGWCMQ-UHFFFAOYSA-N
XLogP1.38
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.60
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
CID 65006535
1-[[4-(bromomethyl)oxan-4-yl]methyl]-3-propylimidazol-2-one
CID 80580370
3-bromo-1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-nitropyridin-2-one
CID 104505582
3-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 65006530
3-[[4-(bromomethyl)oxan-4-yl]methyl]-5-iodo-6-methylpyrimidin-4-one
CID 66342430
1-[(5-bromofuran-2-yl)methyl]-5-chloropyrimidine-2,4-dione
CID 66426182
5-chloro-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-2,4-dione
CID 103744967
5-chloro-1-(3-fluoropropyl)pyrimidine-2,4-dione
CID 81113908
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
5-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrimidine-2,4-dione
CID 66424176
5-chloro-1-(3-pyrrolidin-1-ylpropyl)pyrimidine-2,4-dione
CID 66425170
5-chloro-1-(pyrrolidin-2-ylmethyl)pyrimidine-2,4-dione
CID 66423367

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione (CID 66425545) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione is O=c1[nH]c(=O)n(CC2(CBr)CCOCC2)cc1Cl.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is OQXDFAKCWGWCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O3/c12-6-11(1-3-18-4-2-11)7-15-5-8(13)9(16)14-10(15)17/h5H,1-4,6-7H2,(H,14,16,17).
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 337.60 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66425545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).