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

C12H20BrN3O — CID 66310480

IUPAC5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-4-5-9(2)14-6-7-16-8-15-10(3)11(13)12(16)17/h8-9,14H,4-7H2,1-3H3
InChIKeyIMFQVJJBTITZID-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.09
Rot. Bonds6

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

5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66310480) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one
PubChem CID66310480
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCCCC(C)NCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O/c1-4-5-9(2)14-6-7-16-8-15-10(3)11(13)12(16)17/h8-9,14H,4-7H2,1-3H3
InChIKeyIMFQVJJBTITZID-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one (CID 66310480) is 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one is CCCC(C)NCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is IMFQVJJBTITZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-5-9(2)14-6-7-16-8-15-10(3)11(13)12(16)17/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 2.09, 6 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-(pentan-2-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).