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

C13H19BrN2O3 — CID 116745224

IUPAC5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C13H19BrN2O3/c1-2-19-10(8-6-4-3-5-7-8)11-15-12(17)9(14)13(18)16-11/h8,10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyKLTLVWMTCISYGY-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.90
Rot. Bonds4

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

5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 116745224) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID116745224
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C13H19BrN2O3/c1-2-19-10(8-6-4-3-5-7-8)11-15-12(17)9(14)13(18)16-11/h8,10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKeyKLTLVWMTCISYGY-UHFFFAOYSA-N
XLogP2.90
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-hydroxy-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80689849
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(ethoxy)methyl]-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 116745147
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 116745224) is 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one is CCOC(c1nc(O)c(Br)c(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is KLTLVWMTCISYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-2-19-10(8-6-4-3-5-7-8)11-15-12(17)9(14)13(18)16-11/h8,10H,2-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one?
5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclohexyl(ethoxy)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 116745224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).