1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine

C7H10BrN5O2 — CID 67122766

IUPAC1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN5O2/c1-13(6(9)10)2-3-4(8)5(14)12-7(15)11-3/h2H2,1H3,(H3,9,10)(H2,11,12,14,15)
InChIKeyMZGCYAILYMLGBX-UHFFFAOYSA-N
MW276.09 g/mol
LogP-0.85
Rot. Bonds2

About 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine

1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine (PubChem CID 67122766) has the molecular formula C7H10BrN5O2 and a molecular weight of 276.09 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine
PubChem CID67122766
Molecular FormulaC7H10BrN5O2
Molecular Weight276.09 g/mol
Exact Mass275.00
IUPAC Name1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C7H10BrN5O2/c1-13(6(9)10)2-3-4(8)5(14)12-7(15)11-3/h2H2,1H3,(H3,9,10)(H2,11,12,14,15)
InChIKeyMZGCYAILYMLGBX-UHFFFAOYSA-N
XLogP-0.85
TPSA118.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine?
The IUPAC name of 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine (CID 67122766) is 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine.
What is the SMILES notation for 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine?
The canonical SMILES for 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine is [H]/N=C(\N)N(C)Cc1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine?
The InChIKey is MZGCYAILYMLGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN5O2/c1-13(6(9)10)2-3-4(8)5(14)12-7(15)11-3/h2H2,1H3,(H3,9,10)(H2,11,12,14,15).
What are the key properties of 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine?
1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine has a molecular weight of 276.09 g/mol, XLogP of -0.85, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1-methylguanidine is sourced from PubChem (CID 67122766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).