4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one

C17H12BrFN2O2 — CID 46831245

IUPAC4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
SMILESO=C1NC2=C(COc3ccccc32)C(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C17H12BrFN2O2/c18-12-7-9(5-6-13(12)19)15-11-8-23-14-4-2-1-3-10(14)16(11)21-17(22)20-15/h1-7,15H,8H2,(H2,20,21,22)
InChIKeyUCSPDORVWXRUPO-UHFFFAOYSA-N
MW375.20 g/mol
LogP3.75
Rot. Bonds1

About 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one

4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one (PubChem CID 46831245) has the molecular formula C17H12BrFN2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
PubChem CID46831245
Molecular FormulaC17H12BrFN2O2
Molecular Weight375.20 g/mol
Exact Mass374.01
IUPAC Name4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one
SMILESO=C1NC2=C(COc3ccccc32)C(c2ccc(F)c(Br)c2)N1
InChIInChI=1S/C17H12BrFN2O2/c18-12-7-9(5-6-13(12)19)15-11-8-23-14-4-2-1-3-10(14)16(11)21-17(22)20-15/h1-7,15H,8H2,(H2,20,21,22)
InChIKeyUCSPDORVWXRUPO-UHFFFAOYSA-N
XLogP3.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one (CID 46831245) is 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one is O=C1NC2=C(COc3ccccc32)C(c2ccc(F)c(Br)c2)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
The InChIKey is UCSPDORVWXRUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O2/c18-12-7-9(5-6-13(12)19)15-11-8-23-14-4-2-1-3-10(14)16(11)21-17(22)20-15/h1-7,15H,8H2,(H2,20,21,22).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one?
4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one has a molecular weight of 375.20 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-1,3,4,5-tetrahydrochromeno[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 46831245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).