5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one

C11H14BrClN2O2 — CID 114583489

IUPAC5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one
SMILESCOC1CCCC(n2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C11H14BrClN2O2/c1-17-8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3
InChIKeyBMVHSLVXKLFURA-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.79
Rot. Bonds2

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

5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one (PubChem CID 114583489) has the molecular formula C11H14BrClN2O2 and a molecular weight of 321.60 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one
PubChem CID114583489
Molecular FormulaC11H14BrClN2O2
Molecular Weight321.60 g/mol
Exact Mass319.99
IUPAC Name5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one
SMILESCOC1CCCC(n2cnc(Cl)c(Br)c2=O)C1
InChIInChI=1S/C11H14BrClN2O2/c1-17-8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3
InChIKeyBMVHSLVXKLFURA-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.79
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-(3-methoxycyclohexyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one (CID 114583489) is 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one is COC1CCCC(n2cnc(Cl)c(Br)c2=O)C1.
What is the InChIKey of 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one?
The InChIKey is BMVHSLVXKLFURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O2/c1-17-8-4-2-3-7(5-8)15-6-14-10(13)9(12)11(15)16/h6-8H,2-5H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one?
5-bromo-6-chloro-3-(3-methoxycyclohexyl)pyrimidin-4-one has a molecular weight of 321.60 g/mol, XLogP of 2.79, 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-(3-methoxycyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).