5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one

C14H24BrN3O — CID 66310909

IUPAC5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCCCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C14H24BrN3O/c1-4-5-6-7-11(2)16-8-9-18-10-17-12(3)13(15)14(18)19/h10-11,16H,4-9H2,1-3H3
InChIKeyLITHAXGZKWUEKN-UHFFFAOYSA-N
MW330.27 g/mol
LogP2.87
Rot. Bonds8

About 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66310909) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66310909
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCCCCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C14H24BrN3O/c1-4-5-6-7-11(2)16-8-9-18-10-17-12(3)13(15)14(18)19/h10-11,16H,4-9H2,1-3H3
InChIKeyLITHAXGZKWUEKN-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one (CID 66310909) is 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one is CCCCCC(C)NCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is LITHAXGZKWUEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-4-5-6-7-11(2)16-8-9-18-10-17-12(3)13(15)14(18)19/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 330.27 g/mol, XLogP of 2.87, 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]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66310909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).