5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one

C13H19BrN2O2 — CID 114205566

IUPAC5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CBr)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C13H19BrN2O2/c1-2-18-13(6-4-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyMIPAJDTVBYKTHL-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.86
Rot. Bonds4

About 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one

5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one (PubChem CID 114205566) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
PubChem CID114205566
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
SMILESCCOC1(c2ncc(CBr)c(=O)[nH]2)CCCCC1
InChIInChI=1S/C13H19BrN2O2/c1-2-18-13(6-4-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17)
InChIKeyMIPAJDTVBYKTHL-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.86
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-bromo-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 80691238
5-(aminomethyl)-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 104189966
5-bromo-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 113559575
2-(1-ethoxycyclohexyl)-5-iodo-1H-pyrimidin-6-one
CID 113559579
2-(1-ethoxycyclohexyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113563473
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-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 114205562
2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one
CID 116744925
5-bromo-2-(1-ethoxy-3-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745479
5-bromo-2-(1-methoxycyclohexyl)-1H-pyrimidin-6-one
CID 116745481
5-bromo-2-(1-ethoxy-4-methylcyclohexyl)-1H-pyrimidin-6-one
CID 116745482

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one (CID 114205566) is 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one is CCOC1(c2ncc(CBr)c(=O)[nH]2)CCCCC1.
What is the InChIKey of 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
The InChIKey is MIPAJDTVBYKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-2-18-13(6-4-3-5-7-13)12-15-9-10(8-14)11(17)16-12/h9H,2-8H2,1H3,(H,15,16,17).
What are the key properties of 5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one?
5-(bromomethyl)-2-(1-ethoxycyclohexyl)-1H-pyrimidin-6-one has a molecular weight of 315.21 g/mol, XLogP of 2.86, 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-ethoxycyclohexyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114205566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).