2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid

C7H8BrN3O3 — CID 83867164

IUPAC2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid
SMILESCNc1nc(=O)[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C7H8BrN3O3/c1-9-6-5(8)3(2-4(12)13)10-7(14)11-6/h2H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyRUPCNGWYQWRHGU-UHFFFAOYSA-N
MW262.06 g/mol
LogP0.20
Rot. Bonds3

About 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid

2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid (PubChem CID 83867164) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid
PubChem CID83867164
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid
SMILESCNc1nc(=O)[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C7H8BrN3O3/c1-9-6-5(8)3(2-4(12)13)10-7(14)11-6/h2H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyRUPCNGWYQWRHGU-UHFFFAOYSA-N
XLogP0.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid?
The IUPAC name of 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid (CID 83867164) is 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid.
What is the SMILES notation for 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid?
The canonical SMILES for 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid is CNc1nc(=O)[nH]c(CC(=O)O)c1Br.
What is the InChIKey of 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid?
The InChIKey is RUPCNGWYQWRHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c1-9-6-5(8)3(2-4(12)13)10-7(14)11-6/h2H2,1H3,(H,12,13)(H2,9,10,11,14).
What are the key properties of 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid?
2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid has a molecular weight of 262.06 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(methylamino)-2-oxo-1H-pyrimidin-6-yl]acetic acid is sourced from PubChem (CID 83867164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).