5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

C14H21BrN2O2 — CID 116745494

IUPAC5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(Br)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21BrN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyAGQBWHJCEUSDCH-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.36
Rot. Bonds3

About 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one

5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 116745494) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID116745494
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(Br)c(=O)[nH]2)CCC(C)(C)CC1
InChIInChI=1S/C14H21BrN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18)
InChIKeyAGQBWHJCEUSDCH-UHFFFAOYSA-N
XLogP3.36
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80691238
2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559511
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
5-bromo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559575
5-bromo-2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 113559577
2-(1-ethoxycyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 113559579
5-(bromomethyl)-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205556
5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 114205566
2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744917
2-(1-methoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116744932

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one (CID 116745494) is 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is CCOC1(c2ncc(Br)c(=O)[nH]2)CCC(C)(C)CC1.
What is the InChIKey of 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is AGQBWHJCEUSDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-4-19-14(7-5-13(2,3)6-8-14)12-16-9-10(15)11(18)17-12/h9H,4-8H2,1-3H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one?
5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116745494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).