5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one

C12H20BrN3O — CID 66308152

IUPAC5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one
SMILESCCCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-3-4-5-6-14-7-8-16-9-15-10(2)11(13)12(16)17/h9,14H,3-8H2,1-2H3
InChIKeyISDFYKCYANKJBL-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.09
Rot. Bonds7

About 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one (PubChem CID 66308152) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one
PubChem CID66308152
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one
SMILESCCCCCNCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-3-4-5-6-14-7-8-16-9-15-10(2)11(13)12(16)17/h9,14H,3-8H2,1-2H3
InChIKeyISDFYKCYANKJBL-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.09
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-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one (CID 66308152) is 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one is CCCCCNCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one?
The InChIKey is ISDFYKCYANKJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-3-4-5-6-14-7-8-16-9-15-10(2)11(13)12(16)17/h9,14H,3-8H2,1-2H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).