1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione

C12H12BrN3O2 — CID 114380613

IUPAC1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(Br)cc2N)c(=O)[nH]c1=O
InChIInChI=1S/C12H12BrN3O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-3-9(13)4-10(8)14/h2-5H,6,14H2,1H3,(H,15,17,18)
InChIKeyGULNVWIESFPWRH-UHFFFAOYSA-N
MW310.15 g/mol
LogP1.24
Rot. Bonds2

About 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione

1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 114380613) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione
PubChem CID114380613
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(Cc2ccc(Br)cc2N)c(=O)[nH]c1=O
InChIInChI=1S/C12H12BrN3O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-3-9(13)4-10(8)14/h2-5H,6,14H2,1H3,(H,15,17,18)
InChIKeyGULNVWIESFPWRH-UHFFFAOYSA-N
XLogP1.24
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione (CID 114380613) is 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(Cc2ccc(Br)cc2N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GULNVWIESFPWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-7-5-16(12(18)15-11(7)17)6-8-2-3-9(13)4-10(8)14/h2-5H,6,14H2,1H3,(H,15,17,18).
What are the key properties of 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione?
1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 310.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-bromophenyl)methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 114380613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).