5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one

C13H22BrN3O — CID 66311122

IUPAC5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(C)CNC(C)(C)C)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(6-16-13(3,4)5)7-17-8-15-10(2)11(14)12(17)18/h8-9,16H,6-7H2,1-5H3
InChIKeyRUDUFMWADCSPRU-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.34
Rot. Bonds4

About 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one

5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one (PubChem CID 66311122) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one
PubChem CID66311122
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CC(C)CNC(C)(C)C)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O/c1-9(6-16-13(3,4)5)7-17-8-15-10(2)11(14)12(17)18/h8-9,16H,6-7H2,1-5H3
InChIKeyRUDUFMWADCSPRU-UHFFFAOYSA-N
XLogP2.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one (CID 66311122) is 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one is Cc1ncn(CC(C)CNC(C)(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one?
The InChIKey is RUDUFMWADCSPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-9(6-16-13(3,4)5)7-17-8-15-10(2)11(14)12(17)18/h8-9,16H,6-7H2,1-5H3.
What are the key properties of 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one?
5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one has a molecular weight of 316.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[3-(tert-butylamino)-2-methylpropyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66311122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).