5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione

C12H11BrN2O2 — CID 63778005

IUPAC5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-3-2-4-9(5-8)6-15-7-10(13)11(16)14-12(15)17/h2-5,7H,6H2,1H3,(H,14,16,17)
InChIKeyPGRLVPMYQHKYQC-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.66
Rot. Bonds2

About 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione

5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione (PubChem CID 63778005) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
PubChem CID63778005
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H11BrN2O2/c1-8-3-2-4-9(5-8)6-15-7-10(13)11(16)14-12(15)17/h2-5,7H,6H2,1H3,(H,14,16,17)
InChIKeyPGRLVPMYQHKYQC-UHFFFAOYSA-N
XLogP1.66
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione (CID 63778005) is 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione is Cc1cccc(Cn2cc(Br)c(=O)[nH]c2=O)c1.
What is the InChIKey of 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is PGRLVPMYQHKYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-8-3-2-4-9(5-8)6-15-7-10(13)11(16)14-12(15)17/h2-5,7H,6H2,1H3,(H,14,16,17).
What are the key properties of 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione?
5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 295.14 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-methylphenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 63778005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).