2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one

C8H6BrN3O2 — CID 135394367

IUPAC2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one
SMILESO=c1c(CO)c[nH]c2cnc(Br)nc12
InChIInChI=1S/C8H6BrN3O2/c9-8-11-2-5-6(12-8)7(14)4(3-13)1-10-5/h1-2,13H,3H2,(H,10,14)
InChIKeyPJRLTLGVDSDVTN-UHFFFAOYSA-N
MW256.06 g/mol
LogP0.57
Rot. Bonds1

About 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one

2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one (PubChem CID 135394367) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one.

Molecular Properties

Compound Name2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one
PubChem CID135394367
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Name2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one
SMILESO=c1c(CO)c[nH]c2cnc(Br)nc12
InChIInChI=1S/C8H6BrN3O2/c9-8-11-2-5-6(12-8)7(14)4(3-13)1-10-5/h1-2,13H,3H2,(H,10,14)
InChIKeyPJRLTLGVDSDVTN-UHFFFAOYSA-N
XLogP0.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one?
The IUPAC name of 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one (CID 135394367) is 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one.
What is the SMILES notation for 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one?
The canonical SMILES for 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one is O=c1c(CO)c[nH]c2cnc(Br)nc12.
What is the InChIKey of 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one?
The InChIKey is PJRLTLGVDSDVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c9-8-11-2-5-6(12-8)7(14)4(3-13)1-10-5/h1-2,13H,3H2,(H,10,14).
What are the key properties of 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one?
2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one has a molecular weight of 256.06 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(hydroxymethyl)-5H-pyrido[3,2-d]pyrimidin-8-one is sourced from PubChem (CID 135394367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).