5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one

C9H10BrClN2O2 — CID 114583574

IUPAC5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCOC1
InChIInChI=1S/C9H10BrClN2O2/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h5-6H,1-4H2
InChIKeySMIMGROBDOFAMM-UHFFFAOYSA-N
MW293.55 g/mol
LogP1.70
Rot. Bonds2

About 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one

5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one (PubChem CID 114583574) has the molecular formula C9H10BrClN2O2 and a molecular weight of 293.55 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
PubChem CID114583574
Molecular FormulaC9H10BrClN2O2
Molecular Weight293.55 g/mol
Exact Mass291.96
IUPAC Name5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CC1CCOC1
InChIInChI=1S/C9H10BrClN2O2/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h5-6H,1-4H2
InChIKeySMIMGROBDOFAMM-UHFFFAOYSA-N
XLogP1.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.55
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one (CID 114583574) is 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CC1CCOC1.
What is the InChIKey of 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
The InChIKey is SMIMGROBDOFAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2O2/c10-7-8(11)12-5-13(9(7)14)3-6-1-2-15-4-6/h5-6H,1-4H2.
What are the key properties of 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one has a molecular weight of 293.55 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-(oxolan-3-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 114583574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).