5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one

C13H14BrN3O — CID 135621694

IUPAC5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCc2ccccc2)c(Br)c(=O)[nH]1
InChIInChI=1S/C13H14BrN3O/c1-9-16-12(11(14)13(18)17-9)15-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyRNRWGGNSJWDKNA-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.50
Rot. Bonds4

About 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one

5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one (PubChem CID 135621694) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one
PubChem CID135621694
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NCCc2ccccc2)c(Br)c(=O)[nH]1
InChIInChI=1S/C13H14BrN3O/c1-9-16-12(11(14)13(18)17-9)15-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18)
InChIKeyRNRWGGNSJWDKNA-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one (CID 135621694) is 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one is Cc1nc(NCCc2ccccc2)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one?
The InChIKey is RNRWGGNSJWDKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-16-12(11(14)13(18)17-9)15-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one?
5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one has a molecular weight of 308.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-4-(2-phenylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 135621694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).