5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one

C12H17BrN2O — CID 68517018

IUPAC5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one
SMILESCn1c(CC2CCCCC2)ncc(Br)c1=O
InChIInChI=1S/C12H17BrN2O/c1-15-11(14-8-10(13)12(15)16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyCXQRFGWSMSRDMR-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.67
Rot. Bonds2

About 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one

5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one (PubChem CID 68517018) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one
PubChem CID68517018
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one
SMILESCn1c(CC2CCCCC2)ncc(Br)c1=O
InChIInChI=1S/C12H17BrN2O/c1-15-11(14-8-10(13)12(15)16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3
InChIKeyCXQRFGWSMSRDMR-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one (CID 68517018) is 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one is Cn1c(CC2CCCCC2)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one?
The InChIKey is CXQRFGWSMSRDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-15-11(14-8-10(13)12(15)16)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3.
What are the key properties of 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one?
5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one has a molecular weight of 285.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclohexylmethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 68517018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).