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

C12H20BrN3O — CID 66308197

IUPAC5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCC(C)(C)NCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-5-12(3,4)15-6-7-16-9(2)14-8-10(13)11(16)17/h8,15H,5-7H2,1-4H3
InChIKeyPUOXXPFLJVLHOU-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.09
Rot. Bonds5

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

5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66308197) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one
PubChem CID66308197
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCC(C)(C)NCCn1c(C)ncc(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-5-12(3,4)15-6-7-16-9(2)14-8-10(13)11(16)17/h8,15H,5-7H2,1-4H3
InChIKeyPUOXXPFLJVLHOU-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one (CID 66308197) is 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one is CCC(C)(C)NCCn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is PUOXXPFLJVLHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-5-12(3,4)15-6-7-16-9(2)14-8-10(13)11(16)17/h8,15H,5-7H2,1-4H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(2-methylbutan-2-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).