2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine

C18H12BrF2N3O — CID 69206855

IUPAC2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine
SMILESNC1c2ccoc2N=C(Br)N1c1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C18H12BrF2N3O/c19-18-23-17-13(8-9-25-17)16(22)24(18)11-6-4-10(5-7-11)12-2-1-3-14(20)15(12)21/h1-9,16H,22H2
InChIKeyOFBXSPNTLUYDGU-UHFFFAOYSA-N
MW404.21 g/mol
LogP5.08
Rot. Bonds2

About 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine

2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine (PubChem CID 69206855) has the molecular formula C18H12BrF2N3O and a molecular weight of 404.21 g/mol. Its IUPAC name is 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine
PubChem CID69206855
Molecular FormulaC18H12BrF2N3O
Molecular Weight404.21 g/mol
Exact Mass403.01
IUPAC Name2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine
SMILESNC1c2ccoc2N=C(Br)N1c1ccc(-c2cccc(F)c2F)cc1
InChIInChI=1S/C18H12BrF2N3O/c19-18-23-17-13(8-9-25-17)16(22)24(18)11-6-4-10(5-7-11)12-2-1-3-14(20)15(12)21/h1-9,16H,22H2
InChIKeyOFBXSPNTLUYDGU-UHFFFAOYSA-N
XLogP5.08
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine (CID 69206855) is 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine is NC1c2ccoc2N=C(Br)N1c1ccc(-c2cccc(F)c2F)cc1.
What is the InChIKey of 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine?
The InChIKey is OFBXSPNTLUYDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O/c19-18-23-17-13(8-9-25-17)16(22)24(18)11-6-4-10(5-7-11)12-2-1-3-14(20)15(12)21/h1-9,16H,22H2.
What are the key properties of 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine?
2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.21 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(2,3-difluorophenyl)phenyl]-4H-furo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69206855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).