5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

C12H17BrN2O3 — CID 116745223

IUPAC5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(O)c(Br)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C12H17BrN2O3/c1-18-12(6-4-2-3-5-7-12)11-14-9(16)8(13)10(17)15-11/h2-7H2,1H3,(H2,14,15,16,17)
InChIKeyFERFZQGCFSJHQO-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.43
Rot. Bonds2

About 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 116745223) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID116745223
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(O)c(Br)c(=O)[nH]2)CCCCCC1
InChIInChI=1S/C12H17BrN2O3/c1-18-12(6-4-2-3-5-7-12)11-14-9(16)8(13)10(17)15-11/h2-7H2,1H3,(H2,14,15,16,17)
InChIKeyFERFZQGCFSJHQO-UHFFFAOYSA-N
XLogP2.43
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-hydroxy-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 104609920
5-bromo-2-(1-ethoxycyclopentyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559550
5-bromo-2-(1-ethoxycyclohexyl)-4-hydroxy-1H-pyrimidin-6-one
CID 113559551
5-bromo-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559573
5-bromo-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 113559574
4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745095
2-(1-ethoxycycloheptyl)-4-hydroxy-1H-pyrimidin-6-one
CID 116745103
4-hydroxy-2-(1-methoxycycloheptyl)-5-methyl-1H-pyrimidin-6-one
CID 116745112
2-(1-ethoxycycloheptyl)-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 116745120
5-ethyl-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745128
2-(1-ethoxycycloheptyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 116745135
4-hydroxy-2-(1-methoxycycloheptyl)-5-propyl-1H-pyrimidin-6-one
CID 116745146

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (CID 116745223) is 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is COC1(c2nc(O)c(Br)c(=O)[nH]2)CCCCCC1.
What is the InChIKey of 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is FERFZQGCFSJHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-18-12(6-4-2-3-5-7-12)11-14-9(16)8(13)10(17)15-11/h2-7H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 317.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116745223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).