1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C20H14BrF4N5O2 — CID 69205874

IUPAC1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC1c2ccoc2N=C(Br)N1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C20H14BrF4N5O2/c21-18-29-17-13(7-8-32-17)16(26)30(18)12-4-2-11(3-5-12)27-19(31)28-15-9-10(20(23,24)25)1-6-14(15)22/h1-9,16H,26H2,(H2,27,28,31)
InChIKeyVHOQUTSSQJNSRC-UHFFFAOYSA-N
MW512.26 g/mol
LogP5.94
Rot. Bonds3

About 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69205874) has the molecular formula C20H14BrF4N5O2 and a molecular weight of 512.26 g/mol. Its IUPAC name is 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69205874
Molecular FormulaC20H14BrF4N5O2
Molecular Weight512.26 g/mol
Exact Mass511.03
IUPAC Name1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNC1c2ccoc2N=C(Br)N1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C20H14BrF4N5O2/c21-18-29-17-13(7-8-32-17)16(26)30(18)12-4-2-11(3-5-12)27-19(31)28-15-9-10(20(23,24)25)1-6-14(15)22/h1-9,16H,26H2,(H2,27,28,31)
InChIKeyVHOQUTSSQJNSRC-UHFFFAOYSA-N
XLogP5.94
TPSA95.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69205874) is 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is NC1c2ccoc2N=C(Br)N1c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VHOQUTSSQJNSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF4N5O2/c21-18-29-17-13(7-8-32-17)16(26)30(18)12-4-2-11(3-5-12)27-19(31)28-15-9-10(20(23,24)25)1-6-14(15)22/h1-9,16H,26H2,(H2,27,28,31).
What are the key properties of 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 512.26 g/mol, XLogP of 5.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-bromo-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69205874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).