5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one

C13H16BrN5O — CID 80654435

IUPAC5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCCNc1cc(C)nc(Cn2cnc(C)c(Br)c2=O)n1
InChIInChI=1S/C13H16BrN5O/c1-4-15-10-5-8(2)17-11(18-10)6-19-7-16-9(3)12(14)13(19)20/h5,7H,4,6H2,1-3H3,(H,15,17,18)
InChIKeyCZIUCUOPEIKOLW-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.89
Rot. Bonds4

About 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one

5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 80654435) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID80654435
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC Name5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one
SMILESCCNc1cc(C)nc(Cn2cnc(C)c(Br)c2=O)n1
InChIInChI=1S/C13H16BrN5O/c1-4-15-10-5-8(2)17-11(18-10)6-19-7-16-9(3)12(14)13(19)20/h5,7H,4,6H2,1-3H3,(H,15,17,18)
InChIKeyCZIUCUOPEIKOLW-UHFFFAOYSA-N
XLogP1.89
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one (CID 80654435) is 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one is CCNc1cc(C)nc(Cn2cnc(C)c(Br)c2=O)n1.
What is the InChIKey of 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is CZIUCUOPEIKOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O/c1-4-15-10-5-8(2)17-11(18-10)6-19-7-16-9(3)12(14)13(19)20/h5,7H,4,6H2,1-3H3,(H,15,17,18).
What are the key properties of 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one?
5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 338.21 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(ethylamino)-6-methylpyrimidin-2-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 80654435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).