2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C13H11BrFN3O — CID 136941552

IUPAC2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(Br)c2)nc2c1CCNC2
InChIInChI=1S/C13H11BrFN3O/c14-8-3-7(4-9(15)5-8)12-17-11-6-16-2-1-10(11)13(19)18-12/h3-5,16H,1-2,6H2,(H,17,18,19)
InChIKeyYDWILXPXOFKCFF-UHFFFAOYSA-N
MW324.15 g/mol
LogP1.98
Rot. Bonds1

About 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941552) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941552
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2cc(F)cc(Br)c2)nc2c1CCNC2
InChIInChI=1S/C13H11BrFN3O/c14-8-3-7(4-9(15)5-8)12-17-11-6-16-2-1-10(11)13(19)18-12/h3-5,16H,1-2,6H2,(H,17,18,19)
InChIKeyYDWILXPXOFKCFF-UHFFFAOYSA-N
XLogP1.98
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941552) is 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2cc(F)cc(Br)c2)nc2c1CCNC2.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is YDWILXPXOFKCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-8-3-7(4-9(15)5-8)12-17-11-6-16-2-1-10(11)13(19)18-12/h3-5,16H,1-2,6H2,(H,17,18,19).
What are the key properties of 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 324.15 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).