5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one

C12H17BrN2O3 — CID 116745235

IUPAC5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCOC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C12H17BrN2O3/c1-18-9(7-5-3-2-4-6-7)10-14-11(16)8(13)12(17)15-10/h7,9H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyCPTHOTAGFPOFIJ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.51
Rot. Bonds3

About 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one

5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 116745235) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID116745235
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCOC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C12H17BrN2O3/c1-18-9(7-5-3-2-4-6-7)10-14-11(16)8(13)12(17)15-10/h7,9H,2-6H2,1H3,(H2,14,15,16,17)
InChIKeyCPTHOTAGFPOFIJ-UHFFFAOYSA-N
XLogP2.51
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 113559531
5-bromo-2-(1-ethoxycyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559551
2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 116745107
2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745113
2-[cyclohexyl(methoxy)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745123
2-[cyclohexyl(ethoxy)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 116745129
2-[cyclohexyl(methoxy)methyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 116745140
2-[cyclohexyl(methoxy)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 116745160
2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 116745166
2-[cyclohexyl(methoxy)methyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one
CID 116745179
5-bromo-2-(1-ethoxy-3-methylcyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745222
5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 116745235) is 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one is COC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is CPTHOTAGFPOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-18-9(7-5-3-2-4-6-7)10-14-11(16)8(13)12(17)15-10/h7,9H,2-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 317.18 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclohexyl(methoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 116745235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).