1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H14F3N5O2 — CID 23646938

IUPAC1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-14(8-12)28-19(29)27-13-6-4-11(5-7-13)15-9-30-18-16(15)17(24)25-10-26-18/h1-10H,(H2,24,25,26)(H2,27,28,29)
InChIKeyLSVIBAPJYUUVJJ-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.13
Rot. Bonds3

About 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23646938) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23646938
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-14(8-12)28-19(29)27-13-6-4-11(5-7-13)15-9-30-18-16(15)17(24)25-10-26-18/h1-10H,(H2,24,25,26)(H2,27,28,29)
InChIKeyLSVIBAPJYUUVJJ-UHFFFAOYSA-N
XLogP5.13
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23646938) is 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is LSVIBAPJYUUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)12-2-1-3-14(8-12)28-19(29)27-13-6-4-11(5-7-13)15-9-30-18-16(15)17(24)25-10-26-18/h1-10H,(H2,24,25,26)(H2,27,28,29).
What are the key properties of 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 413.36 g/mol, XLogP of 5.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23646938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).