7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one

C7H5BrN4O — CID 135542052

IUPAC7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESNc1cc2nc[nH]c(=O)c2c(Br)n1
InChIInChI=1S/C7H5BrN4O/c8-6-5-3(1-4(9)12-6)10-2-11-7(5)13/h1-2H,(H2,9,12)(H,10,11,13)
InChIKeyCCHFPNALAAYKAE-UHFFFAOYSA-N
MW241.05 g/mol
LogP0.66
Rot. Bonds

About 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one

7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 135542052) has the molecular formula C7H5BrN4O and a molecular weight of 241.05 g/mol. Its IUPAC name is 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID135542052
Molecular FormulaC7H5BrN4O
Molecular Weight241.05 g/mol
Exact Mass239.96
IUPAC Name7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESNc1cc2nc[nH]c(=O)c2c(Br)n1
InChIInChI=1S/C7H5BrN4O/c8-6-5-3(1-4(9)12-6)10-2-11-7(5)13/h1-2H,(H2,9,12)(H,10,11,13)
InChIKeyCCHFPNALAAYKAE-UHFFFAOYSA-N
XLogP0.66
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.05
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one (CID 135542052) is 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one is Nc1cc2nc[nH]c(=O)c2c(Br)n1.
What is the InChIKey of 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CCHFPNALAAYKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN4O/c8-6-5-3(1-4(9)12-6)10-2-11-7(5)13/h1-2H,(H2,9,12)(H,10,11,13).
What are the key properties of 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 241.05 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135542052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).