5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one

C13H22BrN3O — CID 66310003

IUPAC5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCCCCC(C)NCCn1cncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyVKKQBBCDPOYOJZ-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.56
Rot. Bonds8

About 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one

5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66310003) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one
PubChem CID66310003
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCCCCC(C)NCCn1cncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyVKKQBBCDPOYOJZ-UHFFFAOYSA-N
XLogP2.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(heptan-2-ylamino)ethyl]quinazolin-4-one
CID 62563376
5-bromo-3-[2-(dicyclopropylmethylamino)ethyl]pyrimidin-4-one
CID 66308944
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640
1-[2-(heptan-2-ylamino)ethyl]pyrimidin-2-one
CID 62562236
5-bromo-3-[2-(3-ethoxypropylamino)ethyl]pyrimidin-4-one
CID 66311080
N-[2-(5,6-dimethylbenzimidazol-1-yl)ethyl]heptan-2-amine
CID 63502282
5-bromo-3-[4-(tert-butylamino)butyl]pyrimidin-4-one
CID 66309586
N-(2-imidazol-1-ylethyl)heptan-2-amine
CID 60688086
N-[2-(2-ethylimidazol-1-yl)ethyl]heptan-2-amine
CID 62565525
1-methyl-5-[5-(propylamino)hexyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 63277018
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]pentan-2-amine
CID 62566039
5-bromo-3-pent-4-enylpyrimidin-4-one
CID 66310204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one (CID 66310003) is 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one is CCCCCC(C)NCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is VKKQBBCDPOYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-4-5-6-11(2)16-7-8-17-10-15-9-12(14)13(17)18/h9-11,16H,3-8H2,1-2H3.
What are the key properties of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 316.24 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).