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

C7H4BrN3O — CID 137262042

IUPAC5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2ccnc(Br)c12
InChIInChI=1S/C7H4BrN3O/c8-6-5-4(1-2-9-6)10-3-11-7(5)12/h1-3H,(H,10,11,12)
InChIKeyMDLGBFFXLLSCCS-UHFFFAOYSA-N
MW226.03 g/mol
LogP1.08
Rot. Bonds

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

5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 137262042) has the molecular formula C7H4BrN3O and a molecular weight of 226.03 g/mol. Its IUPAC name is 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID137262042
Molecular FormulaC7H4BrN3O
Molecular Weight226.03 g/mol
Exact Mass224.95
IUPAC Name5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2ccnc(Br)c12
InChIInChI=1S/C7H4BrN3O/c8-6-5-4(1-2-9-6)10-3-11-7(5)12/h1-3H,(H,10,11,12)
InChIKeyMDLGBFFXLLSCCS-UHFFFAOYSA-N
XLogP1.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135542052
2H-pyrido[3,2-f]quinazolin-1-one
CID 135776062
5-methoxy-3H-quinazolin-4-one;hydrochloride
CID 136504101
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
7-bromo-5-hydroxy-3H-quinazolin-4-one
CID 139330727
5-amino-6-methyl-3H-quinazolin-4-one
CID 135703158
5-tert-butyl-3H-quinazolin-4-one
CID 136998530
6-bromo-3H-pyrido[3,2-d]pyrimidin-4-one
CID 137032185
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
6-methyl-5-(4-methylphenyl)-3H-quinazolin-4-one
CID 162429521
5-(methoxyamino)-3H-quinazolin-4-one
CID 167016018

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one (CID 137262042) is 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]cnc2ccnc(Br)c12.
What is the InChIKey of 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MDLGBFFXLLSCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O/c8-6-5-4(1-2-9-6)10-3-11-7(5)12/h1-3H,(H,10,11,12).
What are the key properties of 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one?
5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 226.03 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137262042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).