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

C19H13F3N6O2 — CID 10409523

IUPAC1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-2-1-3-13(8-11)27-18(29)26-12-6-4-10(5-7-12)15-14-16(23)24-9-25-17(14)30-28-15/h1-9H,(H2,23,24,25)(H2,26,27,29)
InChIKeyZXLFIHLBHMLHFJ-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.53
Rot. Bonds3

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

1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 10409523) has the molecular formula C19H13F3N6O2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID10409523
Molecular FormulaC19H13F3N6O2
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIInChI=1S/C19H13F3N6O2/c20-19(21,22)11-2-1-3-13(8-11)27-18(29)26-12-6-4-10(5-7-12)15-14-16(23)24-9-25-17(14)30-28-15/h1-9H,(H2,23,24,25)(H2,26,27,29)
InChIKeyZXLFIHLBHMLHFJ-UHFFFAOYSA-N
XLogP4.53
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.53
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-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 10409523) is 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12.
What is the InChIKey of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZXLFIHLBHMLHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O2/c20-19(21,22)11-2-1-3-13(8-11)27-18(29)26-12-6-4-10(5-7-12)15-14-16(23)24-9-25-17(14)30-28-15/h1-9H,(H2,23,24,25)(H2,26,27,29).
What are the key properties of 1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-[1,2]oxazolo[5,4-d]pyrimidin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 414.35 g/mol, XLogP of 4.53, 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-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10409523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).