3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one

C12H17BrN2O — CID 65002541

IUPAC3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-8-12(5-2-1-3-6-12)9-15-10-14-7-4-11(15)16/h4,7,10H,1-3,5-6,8-9H2
InChIKeyTUUGZRGSNITHMW-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.59
Rot. Bonds3

About 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one

3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one (PubChem CID 65002541) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
PubChem CID65002541
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCCCC1
InChIInChI=1S/C12H17BrN2O/c13-8-12(5-2-1-3-6-12)9-15-10-14-7-4-11(15)16/h4,7,10H,1-3,5-6,8-9H2
InChIKeyTUUGZRGSNITHMW-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one (CID 65002541) is 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one is O=c1ccncn1CC1(CBr)CCCCC1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
The InChIKey is TUUGZRGSNITHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-8-12(5-2-1-3-6-12)9-15-10-14-7-4-11(15)16/h4,7,10H,1-3,5-6,8-9H2.
What are the key properties of 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one?
3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one has a molecular weight of 285.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclohexyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 65002541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).