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

C13H22BrN3O — CID 66308730

IUPAC5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCC(C)CCC(C)NCCn1cncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-10(2)4-5-11(3)16-6-7-17-9-15-8-12(14)13(17)18/h8-11,16H,4-7H2,1-3H3
InChIKeyLOQLIXMHSWDTFQ-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.42
Rot. Bonds7

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

5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one (PubChem CID 66308730) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
PubChem CID66308730
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
SMILESCC(C)CCC(C)NCCn1cncc(Br)c1=O
InChIInChI=1S/C13H22BrN3O/c1-10(2)4-5-11(3)16-6-7-17-9-15-8-12(14)13(17)18/h8-11,16H,4-7H2,1-3H3
InChIKeyLOQLIXMHSWDTFQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one (CID 66308730) is 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one is CC(C)CCC(C)NCCn1cncc(Br)c1=O.
What is the InChIKey of 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
The InChIKey is LOQLIXMHSWDTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-10(2)4-5-11(3)16-6-7-17-9-15-8-12(14)13(17)18/h8-11,16H,4-7H2,1-3H3.
What are the key properties of 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one has a molecular weight of 316.24 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66308730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).