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

C19H13F3N6OS — CID 154275423

IUPAC1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2nsc3ncnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N6OS/c20-19(21,22)11-2-1-3-13(8-11)28(18(24)29)12-6-4-10(5-7-12)15-14-16(23)25-9-26-17(14)30-27-15/h1-9H,(H2,24,29)(H2,23,25,26)
InChIKeyDRHSTRCUTIYQHJ-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.57
Rot. Bonds3

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

1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 154275423) has the molecular formula C19H13F3N6OS and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID154275423
Molecular FormulaC19H13F3N6OS
Molecular Weight430.42 g/mol
Exact Mass430.08
IUPAC Name1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESNC(=O)N(c1ccc(-c2nsc3ncnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13F3N6OS/c20-19(21,22)11-2-1-3-13(8-11)28(18(24)29)12-6-4-10(5-7-12)15-14-16(23)25-9-26-17(14)30-27-15/h1-9H,(H2,24,29)(H2,23,25,26)
InChIKeyDRHSTRCUTIYQHJ-UHFFFAOYSA-N
XLogP4.57
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 154275423) is 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is NC(=O)N(c1ccc(-c2nsc3ncnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DRHSTRCUTIYQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6OS/c20-19(21,22)11-2-1-3-13(8-11)28(18(24)29)12-6-4-10(5-7-12)15-14-16(23)25-9-26-17(14)30-27-15/h1-9H,(H2,24,29)(H2,23,25,26).
What are the key properties of 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 430.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 154275423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).