1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C20H15F4N5O2 — CID 69206878

IUPAC1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C20H15F4N5O2/c21-15-6-1-12(20(22,23)24)8-16(15)28-19(30)27-13-2-4-14(5-3-13)29-9-11-7-17(25)31-18(11)26-10-29/h1-8,10H,9,25H2,(H2,27,28,30)
InChIKeyNGIOEDBVEKCSNF-UHFFFAOYSA-N
MW433.37 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 69206878) has the molecular formula C20H15F4N5O2 and a molecular weight of 433.37 g/mol. Its IUPAC name is 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID69206878
Molecular FormulaC20H15F4N5O2
Molecular Weight433.37 g/mol
Exact Mass433.12
IUPAC Name1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2
InChIInChI=1S/C20H15F4N5O2/c21-15-6-1-12(20(22,23)24)8-16(15)28-19(30)27-13-2-4-14(5-3-13)29-9-11-7-17(25)31-18(11)26-10-29/h1-8,10H,9,25H2,(H2,27,28,30)
InChIKeyNGIOEDBVEKCSNF-UHFFFAOYSA-N
XLogP5.34
TPSA95.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.37
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 69206878) is 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1cc2c(o1)N=CN(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)C2.
What is the InChIKey of 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NGIOEDBVEKCSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O2/c21-15-6-1-12(20(22,23)24)8-16(15)28-19(30)27-13-2-4-14(5-3-13)29-9-11-7-17(25)31-18(11)26-10-29/h1-8,10H,9,25H2,(H2,27,28,30).
What are the key properties of 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 433.37 g/mol, XLogP of 5.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-4H-furo[2,3-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 69206878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).