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

C19H12F4N6O2 — CID 10025788

IUPAC1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C19H12F4N6O2/c20-12-6-3-10(19(21,22)23)7-13(12)28-18(30)27-11-4-1-9(2-5-11)15-14-16(24)25-8-26-17(14)31-29-15/h1-8H,(H2,24,25,26)(H2,27,28,30)
InChIKeyOBKKJZDGVPLCDU-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.67
Rot. Bonds3

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

1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 10025788) has the molecular formula C19H12F4N6O2 and a molecular weight of 432.34 g/mol. Its IUPAC name is 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID10025788
Molecular FormulaC19H12F4N6O2
Molecular Weight432.34 g/mol
Exact Mass432.10
IUPAC Name1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C19H12F4N6O2/c20-12-6-3-10(19(21,22)23)7-13(12)28-18(30)27-11-4-1-9(2-5-11)15-14-16(24)25-8-26-17(14)31-29-15/h1-8H,(H2,24,25,26)(H2,27,28,30)
InChIKeyOBKKJZDGVPLCDU-UHFFFAOYSA-N
XLogP4.67
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 10025788) is 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is OBKKJZDGVPLCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N6O2/c20-12-6-3-10(19(21,22)23)7-13(12)28-18(30)27-11-4-1-9(2-5-11)15-14-16(24)25-8-26-17(14)31-29-15/h1-8H,(H2,24,25,26)(H2,27,28,30).
What are the key properties of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 432.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10025788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).