5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one

C14H21BrN2O2 — CID 114205562

IUPAC5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CBr)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C14H21BrN2O2/c1-3-19-14(6-4-5-10(2)7-14)13-16-9-11(8-15)12(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyYGWIBIYZOMLRHJ-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.11
Rot. Bonds4

About 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one

5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one (PubChem CID 114205562) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
PubChem CID114205562
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CBr)c(=O)[nH]2)CCCC(C)C1
InChIInChI=1S/C14H21BrN2O2/c1-3-19-14(6-4-5-10(2)7-14)13-16-9-11(8-15)12(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18)
InChIKeyYGWIBIYZOMLRHJ-UHFFFAOYSA-N
XLogP3.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-iodo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559580
5-(aminomethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113563478
5-(chloromethyl)-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205199
5-(bromomethyl)-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 114205549
5-(bromomethyl)-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205556
5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 114205566
5-amino-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114206995
2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116744914
5-bromo-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745479
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745482
5-bromo-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116745489
5-bromo-2-(1-methoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745491

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one (CID 114205562) is 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CBr)c(=O)[nH]2)CCCC(C)C1.
What is the InChIKey of 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is YGWIBIYZOMLRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-3-19-14(6-4-5-10(2)7-14)13-16-9-11(8-15)12(18)17-13/h9-10H,3-8H2,1-2H3,(H,16,17,18).
What are the key properties of 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one?
5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).