5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one

C13H20BrN3O — CID 66308942

IUPAC5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
SMILESCC1CCCC(NCCn2cncc(Br)c2=O)C1
InChIInChI=1S/C13H20BrN3O/c1-10-3-2-4-11(7-10)16-5-6-17-9-15-8-12(14)13(17)18/h8-11,16H,2-7H2,1H3
InChIKeyHPNLKNSBBPHXMA-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.17
Rot. Bonds4

About 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one

5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one (PubChem CID 66308942) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
PubChem CID66308942
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
SMILESCC1CCCC(NCCn2cncc(Br)c2=O)C1
InChIInChI=1S/C13H20BrN3O/c1-10-3-2-4-11(7-10)16-5-6-17-9-15-8-12(14)13(17)18/h8-11,16H,2-7H2,1H3
InChIKeyHPNLKNSBBPHXMA-UHFFFAOYSA-N
XLogP2.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[(2-Methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 63793852
3-[2-[(3-Methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 63794564
3-[2-[(4-Methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 63795262
5-Bromo-3-[2-[(4-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66307895
5-Bromo-3-[2-(cyclopentylmethylamino)ethyl]-2-methylpyrimidin-4-one
CID 66307992
5-Bromo-3-[2-(hexylamino)ethyl]pyrimidin-4-one
CID 66308103
5-Bromo-3-[3-(cyclohexylamino)propyl]pyrimidin-4-one
CID 66308105
5-Bromo-3-[2-(cyclopentylmethylamino)ethyl]pyrimidin-4-one
CID 66308313
5-Bromo-2-methyl-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66308406
5-Bromo-2-methyl-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308409
5-Bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308730
5-Bromo-6-methyl-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66308774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one (CID 66308942) is 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one is CC1CCCC(NCCn2cncc(Br)c2=O)C1.
What is the InChIKey of 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one?
The InChIKey is HPNLKNSBBPHXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10-3-2-4-11(7-10)16-5-6-17-9-15-8-12(14)13(17)18/h8-11,16H,2-7H2,1H3.
What are the key properties of 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one?
5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one has a molecular weight of 314.23 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).